(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C37H40ClN3O5S — CID 125071269

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C37H40ClN3O5S/c1-46-32-20-13-19-31(25-32)41(47(44,45)33-21-9-4-10-22-33)27-36(42)40(26-29-16-11-12-23-34(29)38)35(24-28-14-5-2-6-15-28)37(43)39-30-17-7-3-8-18-30/h2,4-6,9-16,19-23,25,30,35H,3,7-8,17-18,24,26-27H2,1H3,(H,39,43)/t35-/m1/s1
InChIKeyFFLQQVCTIWTWJU-PGUFJCEWSA-N
MW674.26 g/mol
LogP6.63
Rot. Bonds13

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

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125071269) has the molecular formula C37H40ClN3O5S and a molecular weight of 674.26 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID125071269
Molecular FormulaC37H40ClN3O5S
Molecular Weight674.26 g/mol
Exact Mass673.24
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C37H40ClN3O5S/c1-46-32-20-13-19-31(25-32)41(47(44,45)33-21-9-4-10-22-33)27-36(42)40(26-29-16-11-12-23-34(29)38)35(24-28-14-5-2-6-15-28)37(43)39-30-17-7-3-8-18-30/h2,4-6,9-16,19-23,25,30,35H,3,7-8,17-18,24,26-27H2,1H3,(H,39,43)/t35-/m1/s1
InChIKeyFFLQQVCTIWTWJU-PGUFJCEWSA-N
XLogP6.63
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.26
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide 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

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075944
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125099470
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125091213
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125084633
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125082364
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100591210
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247541
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125079279
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247666
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100591197
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147785
(2S)-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100596312

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125071269) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is FFLQQVCTIWTWJU-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H40ClN3O5S/c1-46-32-20-13-19-31(25-32)41(47(44,45)33-21-9-4-10-22-33)27-36(42)40(26-29-16-11-12-23-34(29)38)35(24-28-14-5-2-6-15-28)37(43)39-30-17-7-3-8-18-30/h2,4-6,9-16,19-23,25,30,35H,3,7-8,17-18,24,26-27H2,1H3,(H,39,43)/t35-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 674.26 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125071269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).