InChI=1/C19H22BrNO4S2/c1-11(2)25-19(22)17-15-9-4-12(3)10-16(15)26-18(17)21-27(23,24)14-7-5-13(20)6-8-14/h5-8,11-12,21H,4,9-10H2,1-3H3/t12-/m0/s1

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Inherent Properties, Identifiers and References

ChemSpider ID:	1065597
Empirical Formula:	C₁₉H₂₂BrNO₄S₂
Molecular Weight:	472.4163
Nominal Mass:	471 Da
Average Mass:	472.4163 Da
Monoisotopic Mass:	471.017353 Da

Systematic Name:

isopropyl (6S)-2-[(4-bromophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

SMILES:

Brc1ccc(cc1)S(=O)(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@@H](C3)C

InChI:

InChI=1/C19H22BrNO4S2/c1-11(2)25-19(22)17-15-9-4-12(3)10-16(15)26-18(17)21-27(23,24)14-7-5-13(20)6-8-14/h5-8,11-12,21H,4,9-10H2,1-3H3/t12-/m0/s1

InChIKey:

LXNJUMBYEUVMGV-LBPRGKRZBX

Associated Data Sources and Commercial Suppliers

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Predicted Properties

LogP:	ACD/LogP: 7.41 XLogP: 5.00	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	7.41	ACD/LogD (pH 7.4):	7.29
ACD/BCF (pH 5.5):	251275.86	ACD/BCF (pH 7.4):	189010.7
ACD/KOC (pH 5.5):	254965.41	ACD/KOC (pH 7.4):	191786
#H bond acceptors:	5	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	100.3 Å²
Index of Refraction:	1.606	Molar Refractivity:	111.22 cm³
Molar Volume:	322.3 cm³	Polarizability:	44.09 10^-24cm³
Surface Tension:	52.7 dyne/cm	Density:	1.465 g/cm³
Flash Point:	309.3 °C	Enthalpy of Vaporization:	87.76 kJ/mol
Boiling Point:	587.8 °C at 760 mmHg	Vapour Pressure:	8.5E-14 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-011  (Modified Grain method)
    Subcooled liquid VP: 7.21E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01107
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063471 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.061E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -7.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6407
   Biowin2 (Non-Linear Model)     :   0.3241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0823  (months      )
   Biowin4 (Primary Survey Model) :   3.1716  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2061
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1007
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.61E-007 Pa (7.21E-009 mm Hg)
  Log Koa (Koawin est  ): 13.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12 
       Octanol/air (Koa) model:  7.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5140 E-12 cm3/molecule-sec
      Half-Life =     1.017 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.984E+004
      Log Koc:  4.298 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.791 (BCF = 6176)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.488E+006  hours   (1.037E+005 days)
    Half-Life from Model Lake : 2.714E+007  hours   (1.131E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0813          24.4         1000       
   Water     3.12            1.44e+003    1000       
   Soil      48.9            2.88e+003    1000       
   Sediment  47.9            1.3e+004     0          
     Persistence Time: 4.34e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 1, 0, 0, 0, 2, 7, 0, 0, 0, 16, 4, 1, 2, 11, 2, 1, 1, 0, 3, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.29
Serine Proteases	Trypsin	1bju	0.05
Serine Proteases	Thrombin	1ba8	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.02
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00