(2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C29H25ClN2O4S — CID 15327306

IUPAC(2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C29H25ClN2O4S/c1-20-12-15-24(16-13-20)37(35,36)32-27(18-21-8-4-2-5-9-21)29(34)31-26-17-14-23(30)19-25(26)28(33)22-10-6-3-7-11-22/h2-17,19,27,32H,18H2,1H3,(H,31,34)/t27-/m0/s1
InChIKeyRKFRTBNIVHMDHU-MHZLTWQESA-N
MW533.05 g/mol
LogP5.41
Rot. Bonds9

About (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 15327306) has the molecular formula C29H25ClN2O4S and a molecular weight of 533.05 g/mol. Its IUPAC name is (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID15327306
Molecular FormulaC29H25ClN2O4S
Molecular Weight533.05 g/mol
Exact Mass532.12
IUPAC Name(2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C29H25ClN2O4S/c1-20-12-15-24(16-13-20)37(35,36)32-27(18-21-8-4-2-5-9-21)29(34)31-26-17-14-23(30)19-25(26)28(33)22-10-6-3-7-11-22/h2-17,19,27,32H,18H2,1H3,(H,31,34)/t27-/m0/s1
InChIKeyRKFRTBNIVHMDHU-MHZLTWQESA-N
XLogP5.41
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.05
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860971
(2R)-N-(2-benzoyl-4-chlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860972
(2R)-N-(2-benzoyl-4-chlorophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94863261
N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 1318894
methyl 2-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
CID 41374454
N-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3335018
2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-(2,4,6-trimethylphenyl)propanamide
CID 3877256
2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-(2-phenylphenyl)propanamide
CID 42697365
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541201
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541204
(2R)-N-(3-chloro-4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208439
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-(2-methylsulfanylphenyl)-3-phenylpropanamide
CID 41382148

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 15327306) is (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is RKFRTBNIVHMDHU-MHZLTWQESA-N. The full InChI is InChI=1S/C29H25ClN2O4S/c1-20-12-15-24(16-13-20)37(35,36)32-27(18-21-8-4-2-5-9-21)29(34)31-26-17-14-23(30)19-25(26)28(33)22-10-6-3-7-11-22/h2-17,19,27,32H,18H2,1H3,(H,31,34)/t27-/m0/s1.
What are the key properties of (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 533.05 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 15327306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).