2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylbutanamide

C31H36ClN3O4S — CID 132632340

IUPAC2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H36ClN3O4S/c1-3-29(31(37)33-26-11-7-8-12-26)34(21-24-9-5-4-6-10-24)30(36)22-35(27-17-13-23(2)14-18-27)40(38,39)28-19-15-25(32)16-20-28/h4-6,9-10,13-20,26,29H,3,7-8,11-12,21-22H2,1-2H3,(H,33,37)
InChIKeyYAVPMLSTPKMGLM-UHFFFAOYSA-N
MW582.17 g/mol
LogP5.71
Rot. Bonds11

About 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylbutanamide

2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylbutanamide (PubChem CID 132632340) has the molecular formula C31H36ClN3O4S and a molecular weight of 582.17 g/mol. Its IUPAC name is 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylbutanamide
PubChem CID132632340
Molecular FormulaC31H36ClN3O4S
Molecular Weight582.17 g/mol
Exact Mass581.21
IUPAC Name2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H36ClN3O4S/c1-3-29(31(37)33-26-11-7-8-12-26)34(21-24-9-5-4-6-10-24)30(36)22-35(27-17-13-23(2)14-18-27)40(38,39)28-19-15-25(32)16-20-28/h4-6,9-10,13-20,26,29H,3,7-8,11-12,21-22H2,1-2H3,(H,33,37)
InChIKeyYAVPMLSTPKMGLM-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

(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100543242
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132629847
(2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525361
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide
CID 132626500
2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132645669
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093266
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132638492
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176779
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100543049
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100543818
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100566629
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525565

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylbutanamide (CID 132632340) is 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The InChIKey is YAVPMLSTPKMGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O4S/c1-3-29(31(37)33-26-11-7-8-12-26)34(21-24-9-5-4-6-10-24)30(36)22-35(27-17-13-23(2)14-18-27)40(38,39)28-19-15-25(32)16-20-28/h4-6,9-10,13-20,26,29H,3,7-8,11-12,21-22H2,1-2H3,(H,33,37).
What are the key properties of 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylbutanamide?
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]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-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132632340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).