2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide

C31H36ClN3O5S — CID 132635277

IUPAC2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36ClN3O5S/c1-3-27(31(37)33-25-14-10-11-15-25)34(21-23-12-6-4-7-13-23)30(36)22-35(28-20-24(32)18-19-29(28)40-2)41(38,39)26-16-8-5-9-17-26/h4-9,12-13,16-20,25,27H,3,10-11,14-15,21-22H2,1-2H3,(H,33,37)
InChIKeyXUAKFFIYBBSFSP-UHFFFAOYSA-N
MW598.17 g/mol
LogP5.41
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide

2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide (PubChem CID 132635277) has the molecular formula C31H36ClN3O5S and a molecular weight of 598.17 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide
PubChem CID132635277
Molecular FormulaC31H36ClN3O5S
Molecular Weight598.17 g/mol
Exact Mass597.21
IUPAC Name2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36ClN3O5S/c1-3-27(31(37)33-25-14-10-11-15-25)34(21-23-12-6-4-7-13-23)30(36)22-35(28-20-24(32)18-19-29(28)40-2)41(38,39)26-16-8-5-9-17-26/h4-9,12-13,16-20,25,27H,3,10-11,14-15,21-22H2,1-2H3,(H,33,37)
InChIKeyXUAKFFIYBBSFSP-UHFFFAOYSA-N
XLogP5.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

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

Analyze 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide 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

2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132637731
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132640392
2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132637798
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132638353
2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132645525
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132645147
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 133175628
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132646120
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132640408
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248229
(2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524695
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100550221

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide (CID 132635277) is 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide?
The InChIKey is XUAKFFIYBBSFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O5S/c1-3-27(31(37)33-25-14-10-11-15-25)34(21-23-12-6-4-7-13-23)30(36)22-35(28-20-24(32)18-19-29(28)40-2)41(38,39)26-16-8-5-9-17-26/h4-9,12-13,16-20,25,27H,3,10-11,14-15,21-22H2,1-2H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide?
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide has a molecular weight of 598.17 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132635277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).