2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide

C31H36ClN3O4S — CID 132632261

IUPAC2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)C(C)C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H36ClN3O4S/c1-22-12-18-29(19-13-22)40(38,39)35(28-16-14-26(32)15-17-28)21-30(36)34(20-25-9-5-4-8-23(25)2)24(3)31(37)33-27-10-6-7-11-27/h4-5,8-9,12-19,24,27H,6-7,10-11,20-21H2,1-3H3,(H,33,37)
InChIKeyQMXRUQNCGNVWKG-UHFFFAOYSA-N
MW582.17 g/mol
LogP5.63
Rot. Bonds10

About 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide

2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 132632261) has the molecular formula C31H36ClN3O4S and a molecular weight of 582.17 g/mol. Its IUPAC name is 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID132632261
Molecular FormulaC31H36ClN3O4S
Molecular Weight582.17 g/mol
Exact Mass581.21
IUPAC Name2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)C(C)C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H36ClN3O4S/c1-22-12-18-29(19-13-22)40(38,39)35(28-16-14-26(32)15-17-28)21-30(36)34(20-25-9-5-4-8-23(25)2)24(3)31(37)33-27-10-6-7-11-27/h4-5,8-9,12-19,24,27H,6-7,10-11,20-21H2,1-3H3,(H,33,37)
InChIKeyQMXRUQNCGNVWKG-UHFFFAOYSA-N
XLogP5.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.17
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125051703
N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132640759
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637313
N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132631581
(2R)-N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125048522
(2R)-N-cyclopentyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125051501
(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061819
(2R)-N-cyclopentyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125056221
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057918
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062699
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133174710
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132633437

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide (CID 132632261) is 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)C(C)C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is QMXRUQNCGNVWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O4S/c1-22-12-18-29(19-13-22)40(38,39)35(28-16-14-26(32)15-17-28)21-30(36)34(20-25-9-5-4-8-23(25)2)24(3)31(37)33-27-10-6-7-11-27/h4-5,8-9,12-19,24,27H,6-7,10-11,20-21H2,1-3H3,(H,33,37).
What are the key properties of 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 582.17 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132632261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).