(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide

C29H28N2O4S2 — CID 94861005

IUPAC(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2Sc2ccccc2)cc1C
InChIInChI=1S/C29H28N2O4S2/c1-21-19-24(17-18-27(21)35-2)37(33,34)31-26(20-22-11-5-3-6-12-22)29(32)30-25-15-9-10-16-28(25)36-23-13-7-4-8-14-23/h3-19,26,31H,20H2,1-2H3,(H,30,32)/t26-/m0/s1
InChIKeyLSQMRVYSSGRUPB-SANMLTNESA-N
MW532.69 g/mol
LogP5.68
Rot. Bonds10

About (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide

(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide (PubChem CID 94861005) has the molecular formula C29H28N2O4S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide
PubChem CID94861005
Molecular FormulaC29H28N2O4S2
Molecular Weight532.69 g/mol
Exact Mass532.15
IUPAC Name(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2Sc2ccccc2)cc1C
InChIInChI=1S/C29H28N2O4S2/c1-21-19-24(17-18-27(21)35-2)37(33,34)31-26(20-22-11-5-3-6-12-22)29(32)30-25-15-9-10-16-28(25)36-23-13-7-4-8-14-23/h3-19,26,31H,20H2,1-2H3,(H,30,32)/t26-/m0/s1
InChIKeyLSQMRVYSSGRUPB-SANMLTNESA-N
XLogP5.68
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide
CID 94860861
(2S)-N-(2-chlorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541743
(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N,3-diphenylpropanamide
CID 28541649
(2S)-N-(2,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541677
(2R)-N-(3,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541703
(2R)-N-(4-chloro-2-methylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541793
(2R)-N-(5-fluoro-2-methylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28542319
(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-(3-methylphenyl)-3-phenylpropanamide
CID 28541662
N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871402
(2S)-N-tert-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541491
N-(5-chloro-2-phenoxyphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871422
(2S)-N-(2-ethyl-6-methylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541699

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide?
The IUPAC name of (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide (CID 94861005) is (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide is COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2Sc2ccccc2)cc1C.
What is the InChIKey of (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide?
The InChIKey is LSQMRVYSSGRUPB-SANMLTNESA-N. The full InChI is InChI=1S/C29H28N2O4S2/c1-21-19-24(17-18-27(21)35-2)37(33,34)31-26(20-22-11-5-3-6-12-22)29(32)30-25-15-9-10-16-28(25)36-23-13-7-4-8-14-23/h3-19,26,31H,20H2,1-2H3,(H,30,32)/t26-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide?
(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide has a molecular weight of 532.69 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide is sourced from PubChem (CID 94861005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).