2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide

C31H36ClN3O5S — CID 132635245

IUPAC2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H36ClN3O5S/c1-22-12-14-26(15-13-22)35(41(38,39)28-18-16-27(40-3)17-19-28)21-30(36)34(20-24-8-4-7-11-29(24)32)23(2)31(37)33-25-9-5-6-10-25/h4,7-8,11-19,23,25H,5-6,9-10,20-21H2,1-3H3,(H,33,37)
InChIKeyXYNOWIMWBKVUOY-UHFFFAOYSA-N
MW598.17 g/mol
LogP5.33
Rot. Bonds11

About 2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide

2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 132635245) has the molecular formula C31H36ClN3O5S and a molecular weight of 598.17 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID132635245
Molecular FormulaC31H36ClN3O5S
Molecular Weight598.17 g/mol
Exact Mass597.21
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H36ClN3O5S/c1-22-12-14-26(15-13-22)35(41(38,39)28-18-16-27(40-3)17-19-28)21-30(36)34(20-24-8-4-7-11-29(24)32)23(2)31(37)33-25-9-5-6-10-25/h4,7-8,11-19,23,25H,5-6,9-10,20-21H2,1-3H3,(H,33,37)
InChIKeyXYNOWIMWBKVUOY-UHFFFAOYSA-N
XLogP5.33
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.17
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132644450
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)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125062006
2-[(2-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132633018
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125090356
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132644558
2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132629151
(2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125058557
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132645855
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132635241
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125081483

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 132635245) is 2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is XYNOWIMWBKVUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O5S/c1-22-12-14-26(15-13-22)35(41(38,39)28-18-16-27(40-3)17-19-28)21-30(36)34(20-24-8-4-7-11-29(24)32)23(2)31(37)33-25-9-5-6-10-25/h4,7-8,11-19,23,25H,5-6,9-10,20-21H2,1-3H3,(H,33,37).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide?
2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 598.17 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132635245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).