2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C37H40ClN3O4S — CID 133176925

IUPAC2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C37H40ClN3O4S/c1-28-21-23-32(24-22-28)41(46(44,45)33-18-9-4-10-19-33)27-36(42)40(26-30-15-11-12-20-34(30)38)35(25-29-13-5-2-6-14-29)37(43)39-31-16-7-3-8-17-31/h2,4-6,9-15,18-24,31,35H,3,7-8,16-17,25-27H2,1H3,(H,39,43)
InChIKeyYSVALMCNALLJRZ-UHFFFAOYSA-N
MW658.26 g/mol
LogP6.93
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133176925) has the molecular formula C37H40ClN3O4S and a molecular weight of 658.26 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133176925
Molecular FormulaC37H40ClN3O4S
Molecular Weight658.26 g/mol
Exact Mass657.24
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C37H40ClN3O4S/c1-28-21-23-32(24-22-28)41(46(44,45)33-18-9-4-10-19-33)27-36(42)40(26-30-15-11-12-20-34(30)38)35(25-29-13-5-2-6-14-29)37(43)39-31-16-7-3-8-17-31/h2,4-6,9-15,18-24,31,35H,3,7-8,16-17,25-27H2,1H3,(H,39,43)
InChIKeyYSVALMCNALLJRZ-UHFFFAOYSA-N
XLogP6.93
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 ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176979
2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247767
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176936
(2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125098693
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100591197
2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247599
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212352
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176608
(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100591654
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100658466
(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100591690
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586515

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133176925) is 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is YSVALMCNALLJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClN3O4S/c1-28-21-23-32(24-22-28)41(46(44,45)33-18-9-4-10-19-33)27-36(42)40(26-30-15-11-12-20-34(30)38)35(25-29-13-5-2-6-14-29)37(43)39-31-16-7-3-8-17-31/h2,4-6,9-15,18-24,31,35H,3,7-8,16-17,25-27H2,1H3,(H,39,43).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 658.26 g/mol, XLogP of 6.93, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133176925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).