2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide

C31H36ClN3O4S — CID 132632240

IUPAC2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
SMILESCc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C31H36ClN3O4S/c1-23-17-18-27(21-29(23)32)35(40(38,39)28-15-7-4-8-16-28)22-30(36)34(20-19-25-11-5-3-6-12-25)24(2)31(37)33-26-13-9-10-14-26/h3-8,11-12,15-18,21,24,26H,9-10,13-14,19-20,22H2,1-2H3,(H,33,37)
InChIKeyKGIVBFHEHQAIHM-UHFFFAOYSA-N
MW582.17 g/mol
LogP5.36
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide (PubChem CID 132632240) has the molecular formula C31H36ClN3O4S and a molecular weight of 582.17 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
PubChem CID132632240
Molecular FormulaC31H36ClN3O4S
Molecular Weight582.17 g/mol
Exact Mass581.21
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
SMILESCc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C31H36ClN3O4S/c1-23-17-18-27(21-29(23)32)35(40(38,39)28-15-7-4-8-16-28)22-30(36)34(20-19-25-11-5-3-6-12-25)24(2)31(37)33-26-13-9-10-14-26/h3-8,11-12,15-18,21,24,26H,9-10,13-14,19-20,22H2,1-2H3,(H,33,37)
InChIKeyKGIVBFHEHQAIHM-UHFFFAOYSA-N
XLogP5.36
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 ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide with MolForge

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100519826
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261640
N-cyclopentyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132631181
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062142
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125062016
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530811
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196232
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 132628804
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132624237
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174696
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247897
(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100519227

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide (CID 132632240) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide is Cc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide?
The InChIKey is KGIVBFHEHQAIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O4S/c1-23-17-18-27(21-29(23)32)35(40(38,39)28-15-7-4-8-16-28)22-30(36)34(20-19-25-11-5-3-6-12-25)24(2)31(37)33-26-13-9-10-14-26/h3-8,11-12,15-18,21,24,26H,9-10,13-14,19-20,22H2,1-2H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide has a molecular weight of 582.17 g/mol, XLogP of 5.36, 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-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132632240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).