2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C37H40ClN3O4S — CID 133264087

IUPAC2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H40ClN3O4S/c1-27-15-21-34(22-16-27)46(44,45)41(33-19-17-31(38)18-20-33)26-36(42)40(25-30-12-8-9-28(2)23-30)35(24-29-10-4-3-5-11-29)37(43)39-32-13-6-7-14-32/h3-5,8-12,15-23,32,35H,6-7,13-14,24-26H2,1-2H3,(H,39,43)
InChIKeyIQNTTYVNUYLBNY-UHFFFAOYSA-N
MW658.26 g/mol
LogP6.85
Rot. Bonds12

About 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133264087) has the molecular formula C37H40ClN3O4S and a molecular weight of 658.26 g/mol. Its IUPAC name is 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133264087
Molecular FormulaC37H40ClN3O4S
Molecular Weight658.26 g/mol
Exact Mass657.24
IUPAC Name2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H40ClN3O4S/c1-27-15-21-34(22-16-27)46(44,45)41(33-19-17-31(38)18-20-33)26-36(42)40(25-30-12-8-9-28(2)23-30)35(24-29-10-4-3-5-11-29)37(43)39-32-13-6-7-14-32/h3-5,8-12,15-23,32,35H,6-7,13-14,24-26H2,1-2H3,(H,39,43)
InChIKeyIQNTTYVNUYLBNY-UHFFFAOYSA-N
XLogP6.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.26
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264041
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093266
(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093349
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176779
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176403
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125069641
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 100582210
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092197
(2S)-N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100584650
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132632359
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125088433
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176608

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133264087) is 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is IQNTTYVNUYLBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClN3O4S/c1-27-15-21-34(22-16-27)46(44,45)41(33-19-17-31(38)18-20-33)26-36(42)40(25-30-12-8-9-28(2)23-30)35(24-29-10-4-3-5-11-29)37(43)39-32-13-6-7-14-32/h3-5,8-12,15-23,32,35H,6-7,13-14,24-26H2,1-2H3,(H,39,43).
What are the key properties of 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 658.26 g/mol, XLogP of 6.85, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133264087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).