2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide

C31H36ClN3O4S — CID 132632251

IUPAC2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36ClN3O4S/c1-3-29(31(37)33-26-15-9-10-16-26)34(21-24-13-8-7-12-23(24)2)30(36)22-35(27-17-11-14-25(32)20-27)40(38,39)28-18-5-4-6-19-28/h4-8,11-14,17-20,26,29H,3,9-10,15-16,21-22H2,1-2H3,(H,33,37)
InChIKeyRRKMWSTYGQIYRV-UHFFFAOYSA-N
MW582.17 g/mol
LogP5.71
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide

2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132632251) has the molecular formula C31H36ClN3O4S and a molecular weight of 582.17 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132632251
Molecular FormulaC31H36ClN3O4S
Molecular Weight582.17 g/mol
Exact Mass581.21
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36ClN3O4S/c1-3-29(31(37)33-26-15-9-10-16-26)34(21-24-13-8-7-12-23(24)2)30(36)22-35(27-17-11-14-25(32)20-27)40(38,39)28-18-5-4-6-19-28/h4-8,11-14,17-20,26,29H,3,9-10,15-16,21-22H2,1-2H3,(H,33,37)
InChIKeyRRKMWSTYGQIYRV-UHFFFAOYSA-N
XLogP5.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.17
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132636028
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100532491
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132624245
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100543219
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132631563
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100529447
2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132637427
(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061819
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125069782
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100549777
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132634766
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100569993

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132632251) is 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is RRKMWSTYGQIYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O4S/c1-3-29(31(37)33-26-15-9-10-16-26)34(21-24-13-8-7-12-23(24)2)30(36)22-35(27-17-11-14-25(32)20-27)40(38,39)28-18-5-4-6-19-28/h4-8,11-14,17-20,26,29H,3,9-10,15-16,21-22H2,1-2H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 582.17 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132632251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).