N-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane

C56H53ClF2N2O8S2 — CID 167669667

IUPACN-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane
SMILESC.COc1cc(S(=O)(=O)Cl)ccc1CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1.COc1cc(SCc2ccccc2)ccc1CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C31H28FNO3S.C24H21ClFNO5S.CH4/c1-36-30-20-27(37-21-23-10-6-3-7-11-23)17-14-25(30)19-29(34)28(18-22-8-4-2-5-9-22)33-31(35)24-12-15-26(32)16-13-24;1-32-23-15-20(33(25,30)31)12-9-18(23)14-22(28)21(13-16-5-3-2-4-6-16)27-24(29)17-7-10-19(26)11-8-17;/h2-17,20,28H,18-19,21H2,1H3,(H,33,35);2-12,15,21H,13-14H2,1H3,(H,27,29);1H4/t28-;21-;/m00./s1
InChIKeyTXLQHQSZYAWUIB-IGYPTHBLSA-N
MW1019.63 g/mol
LogP10.83
Rot. Bonds20

About N-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane

N-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane (PubChem CID 167669667) has the molecular formula C56H53ClF2N2O8S2 and a molecular weight of 1019.63 g/mol. Its IUPAC name is N-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane.

Molecular Properties

Compound NameN-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane
PubChem CID167669667
Molecular FormulaC56H53ClF2N2O8S2
Molecular Weight1019.63 g/mol
Exact Mass1018.29
IUPAC NameN-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane
SMILESC.COc1cc(S(=O)(=O)Cl)ccc1CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1.COc1cc(SCc2ccccc2)ccc1CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C31H28FNO3S.C24H21ClFNO5S.CH4/c1-36-30-20-27(37-21-23-10-6-3-7-11-23)17-14-25(30)19-29(34)28(18-22-8-4-2-5-9-22)33-31(35)24-12-15-26(32)16-13-24;1-32-23-15-20(33(25,30)31)12-9-18(23)14-22(28)21(13-16-5-3-2-4-6-16)27-24(29)17-7-10-19(26)11-8-17;/h2-17,20,28H,18-19,21H2,1H3,(H,33,35);2-12,15,21H,13-14H2,1H3,(H,27,29);1H4/t28-;21-;/m00./s1
InChIKeyTXLQHQSZYAWUIB-IGYPTHBLSA-N
XLogP10.83
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.63
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane with MolForge

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Related Compounds

N-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride
CID 167609861
4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride
CID 167613833
2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride
CID 167625273
N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]-4-fluorobenzamide
CID 4318672
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;methane
CID 167613195
4-fluoro-N-[(2S)-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167600947
N-[(2S)-4-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)phenyl]-3-oxo-1-pyridin-2-ylbutan-2-yl]-4-fluorobenzamide;N-[(2S)-4-[4-(cyclobutylsulfamoyl)phenyl]-3-oxo-1-pyridin-2-ylbutan-2-yl]-4-fluorobenzamide;N-[(2S)-4-[4-(ethylsulfamoyl)-2-methoxyphenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-fluoro-N-[(2S)-4-[2-methoxy-4-(oxetan-3-ylsulfamoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide;4-fluoro-N-[(2S)-4-[4-(oxetan-3-ylsulfamoyl)phenyl]-3-oxo-1-pyridin-2-ylbutan-2-yl]benzamide
CID 167702985
4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167693026
4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide;4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3S)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167702241
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[1-(4-fluorophenyl)ethyl]-3-phenylpropanamide
CID 43906642
N-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide
CID 156652788

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane?
The IUPAC name of N-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane (CID 167669667) is N-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane.
What is the SMILES notation for N-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane?
The canonical SMILES for N-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane is C.COc1cc(S(=O)(=O)Cl)ccc1CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1.COc1cc(SCc2ccccc2)ccc1CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane?
The InChIKey is TXLQHQSZYAWUIB-IGYPTHBLSA-N. The full InChI is InChI=1S/C31H28FNO3S.C24H21ClFNO5S.CH4/c1-36-30-20-27(37-21-23-10-6-3-7-11-23)17-14-25(30)19-29(34)28(18-22-8-4-2-5-9-22)33-31(35)24-12-15-26(32)16-13-24;1-32-23-15-20(33(25,30)31)12-9-18(23)14-22(28)21(13-16-5-3-2-4-6-16)27-24(29)17-7-10-19(26)11-8-17;/h2-17,20,28H,18-19,21H2,1H3,(H,33,35);2-12,15,21H,13-14H2,1H3,(H,27,29);1H4/t28-;21-;/m00./s1.
What are the key properties of N-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane?
N-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane has a molecular weight of 1019.63 g/mol, XLogP of 10.83, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane is sourced from PubChem (CID 167669667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).