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

C23H19ClFNO4S — CID 167613833

IUPAC4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Cc1ccc(S(=O)(=O)Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H19ClFNO4S/c24-31(29,30)20-12-6-17(7-13-20)15-22(27)21(14-16-4-2-1-3-5-16)26-23(28)18-8-10-19(25)11-9-18/h1-13,21H,14-15H2,(H,26,28)/t21-/m0/s1
InChIKeyHJCDMKIYEZYTAS-NRFANRHFSA-N
MW459.93 g/mol
LogP3.91
Rot. Bonds8

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

4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride (PubChem CID 167613833) has the molecular formula C23H19ClFNO4S and a molecular weight of 459.93 g/mol. Its IUPAC name is 4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride
PubChem CID167613833
Molecular FormulaC23H19ClFNO4S
Molecular Weight459.93 g/mol
Exact Mass459.07
IUPAC Name4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Cc1ccc(S(=O)(=O)Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H19ClFNO4S/c24-31(29,30)20-12-6-17(7-13-20)15-22(27)21(14-16-4-2-1-3-5-16)26-23(28)18-8-10-19(25)11-9-18/h1-13,21H,14-15H2,(H,26,28)/t21-/m0/s1
InChIKeyHJCDMKIYEZYTAS-NRFANRHFSA-N
XLogP3.91
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-N-[(2S)-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167600947
2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride
CID 167625273
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-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 167566049
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
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167569538
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
cyclopropanamine;N-[(2S)-1-[4-(cyclopropylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;4-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;methane
CID 167590572
(2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292248
(2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292250
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride?
The IUPAC name of 4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride (CID 167613833) is 4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride is O=C(N[C@@H](Cc1ccccc1)C(=O)Cc1ccc(S(=O)(=O)Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride?
The InChIKey is HJCDMKIYEZYTAS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19ClFNO4S/c24-31(29,30)20-12-6-17(7-13-20)15-22(27)21(14-16-4-2-1-3-5-16)26-23(28)18-8-10-19(25)11-9-18/h1-13,21H,14-15H2,(H,26,28)/t21-/m0/s1.
What are the key properties of 4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride?
4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride has a molecular weight of 459.93 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride is sourced from PubChem (CID 167613833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).