2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

C31H36ClN3O4S2 — CID 133198361

IUPAC2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H36ClN3O4S2/c1-22-11-13-27(14-12-22)35(41(38,39)29-17-15-28(40-3)16-18-29)21-30(36)34(20-24-7-6-8-25(32)19-24)23(2)31(37)33-26-9-4-5-10-26/h6-8,11-19,23,26H,4-5,9-10,20-21H2,1-3H3,(H,33,37)
InChIKeyWJZKMLPGCSWIFB-UHFFFAOYSA-N
MW614.23 g/mol
LogP6.04
Rot. Bonds11

About 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 133198361) has the molecular formula C31H36ClN3O4S2 and a molecular weight of 614.23 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID133198361
Molecular FormulaC31H36ClN3O4S2
Molecular Weight614.23 g/mol
Exact Mass613.18
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H36ClN3O4S2/c1-22-11-13-27(14-12-22)35(41(38,39)29-17-15-28(40-3)16-18-29)21-30(36)34(20-24-7-6-8-25(32)19-24)23(2)31(37)33-26-9-4-5-10-26/h6-8,11-19,23,26H,4-5,9-10,20-21H2,1-3H3,(H,33,37)
InChIKeyWJZKMLPGCSWIFB-UHFFFAOYSA-N
XLogP6.04
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.23
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide 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

2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261733
2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198301
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125061399
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125099468
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198282
2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198281
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125102869
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132632359
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100550913
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133153833
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125055433
N-cyclohexyl-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132631136

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 133198361) is 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is CSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is WJZKMLPGCSWIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O4S2/c1-22-11-13-27(14-12-22)35(41(38,39)29-17-15-28(40-3)16-18-29)21-30(36)34(20-24-7-6-8-25(32)19-24)23(2)31(37)33-26-9-4-5-10-26/h6-8,11-19,23,26H,4-5,9-10,20-21H2,1-3H3,(H,33,37).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 614.23 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 133198361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).