(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide

C31H36ClN3O5S — CID 125053969

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36ClN3O5S/c1-23(31(37)33-26-11-5-3-6-12-26)34(21-24-17-19-25(32)20-18-24)30(36)22-35(28-15-9-10-16-29(28)40-2)41(38,39)27-13-7-4-8-14-27/h4,7-10,13-20,23,26H,3,5-6,11-12,21-22H2,1-2H3,(H,33,37)/t23-/m1/s1
InChIKeyGLXQVOSTBRQMJT-HSZRJFAPSA-N
MW598.17 g/mol
LogP5.41
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 125053969) has the molecular formula C31H36ClN3O5S and a molecular weight of 598.17 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID125053969
Molecular FormulaC31H36ClN3O5S
Molecular Weight598.17 g/mol
Exact Mass597.21
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36ClN3O5S/c1-23(31(37)33-26-11-5-3-6-12-26)34(21-24-17-19-25(32)20-18-24)30(36)22-35(28-15-9-10-16-29(28)40-2)41(38,39)27-13-7-4-8-14-27/h4,7-10,13-20,23,26H,3,5-6,11-12,21-22H2,1-2H3,(H,33,37)/t23-/m1/s1
InChIKeyGLXQVOSTBRQMJT-HSZRJFAPSA-N
XLogP5.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.17
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132638069
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125049885
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132634366
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132638352
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132632304
(2S)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100514155
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132635236
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132640421
2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132629141
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125094692
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100512571
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125051191

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 125053969) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide is COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is GLXQVOSTBRQMJT-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H36ClN3O5S/c1-23(31(37)33-26-11-5-3-6-12-26)34(21-24-17-19-25(32)20-18-24)30(36)22-35(28-15-9-10-16-29(28)40-2)41(38,39)27-13-7-4-8-14-27/h4,7-10,13-20,23,26H,3,5-6,11-12,21-22H2,1-2H3,(H,33,37)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 598.17 g/mol, XLogP of 5.41, 11 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)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125053969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).