2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C38H42ClN3O4S — CID 133247269

IUPAC2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C38H42ClN3O4S/c1-27-13-18-31(19-14-27)25-41(36(23-30-9-5-4-6-10-30)38(44)40-33-11-7-8-12-33)37(43)26-42(35-24-32(39)20-17-29(35)3)47(45,46)34-21-15-28(2)16-22-34/h4-6,9-10,13-22,24,33,36H,7-8,11-12,23,25-26H2,1-3H3,(H,40,44)
InChIKeyKCVHOEHLLZBOSP-UHFFFAOYSA-N
MW672.29 g/mol
LogP7.16
Rot. Bonds12

About 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133247269) has the molecular formula C38H42ClN3O4S and a molecular weight of 672.29 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133247269
Molecular FormulaC38H42ClN3O4S
Molecular Weight672.29 g/mol
Exact Mass671.26
IUPAC Name2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C38H42ClN3O4S/c1-27-13-18-31(19-14-27)25-41(36(23-30-9-5-4-6-10-30)38(44)40-33-11-7-8-12-33)37(43)26-42(35-24-32(39)20-17-29(35)3)47(45,46)34-21-15-28(2)16-22-34/h4-6,9-10,13-22,24,33,36H,7-8,11-12,23,25-26H2,1-3H3,(H,40,44)
InChIKeyKCVHOEHLLZBOSP-UHFFFAOYSA-N
XLogP7.16
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.29
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505432
(2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125081691
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248232
(2R)-N-cyclopentyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125092868
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125081797
2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177624
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247429
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125076034
(2R)-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125071253
2-[benzyl-[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132637409
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505399
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586942

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133247269) is 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1.
What is the InChIKey of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is KCVHOEHLLZBOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClN3O4S/c1-27-13-18-31(19-14-27)25-41(36(23-30-9-5-4-6-10-30)38(44)40-33-11-7-8-12-33)37(43)26-42(35-24-32(39)20-17-29(35)3)47(45,46)34-21-15-28(2)16-22-34/h4-6,9-10,13-22,24,33,36H,7-8,11-12,23,25-26H2,1-3H3,(H,40,44).
What are the key properties of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 672.29 g/mol, XLogP of 7.16, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133247269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).