2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride

C24H18ClFN2O4S — CID 167625273

IUPAC2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride
SMILESN#Cc1cc(CC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)ccc1S(=O)(=O)Cl
InChIInChI=1S/C24H18ClFN2O4S/c25-33(31,32)23-11-6-17(12-19(23)15-27)14-22(29)21(13-16-4-2-1-3-5-16)28-24(30)18-7-9-20(26)10-8-18/h1-12,21H,13-14H2,(H,28,30)/t21-/m0/s1
InChIKeyCDYVFHPKAISZCW-NRFANRHFSA-N
MW484.94 g/mol
LogP3.78
Rot. Bonds8

About 2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride

2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride (PubChem CID 167625273) has the molecular formula C24H18ClFN2O4S and a molecular weight of 484.94 g/mol. Its IUPAC name is 2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride
PubChem CID167625273
Molecular FormulaC24H18ClFN2O4S
Molecular Weight484.94 g/mol
Exact Mass484.07
IUPAC Name2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride
SMILESN#Cc1cc(CC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)ccc1S(=O)(=O)Cl
InChIInChI=1S/C24H18ClFN2O4S/c25-33(31,32)23-11-6-17(12-19(23)15-27)14-22(29)21(13-16-4-2-1-3-5-16)28-24(30)18-7-9-20(26)10-8-18/h1-12,21H,13-14H2,(H,28,30)/t21-/m0/s1
InChIKeyCDYVFHPKAISZCW-NRFANRHFSA-N
XLogP3.78
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride
CID 167613833
N-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 167566049
4-fluoro-N-[(2S)-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167600947
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
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
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
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 53491944
4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167569538
N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 156695006

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride?
The IUPAC name of 2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride (CID 167625273) is 2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride.
What is the SMILES notation for 2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride?
The canonical SMILES for 2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride is N#Cc1cc(CC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)ccc1S(=O)(=O)Cl.
What is the InChIKey of 2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride?
The InChIKey is CDYVFHPKAISZCW-NRFANRHFSA-N. The full InChI is InChI=1S/C24H18ClFN2O4S/c25-33(31,32)23-11-6-17(12-19(23)15-27)14-22(29)21(13-16-4-2-1-3-5-16)28-24(30)18-7-9-20(26)10-8-18/h1-12,21H,13-14H2,(H,28,30)/t21-/m0/s1.
What are the key properties of 2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride?
2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride has a molecular weight of 484.94 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride is sourced from PubChem (CID 167625273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).