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

C31H37N3O5S — CID 132629151

IUPAC2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H37N3O5S/c1-23-13-15-27(16-14-23)34(40(37,38)29-19-17-28(39-3)18-20-29)22-30(35)33(21-25-9-5-4-6-10-25)24(2)31(36)32-26-11-7-8-12-26/h4-6,9-10,13-20,24,26H,7-8,11-12,21-22H2,1-3H3,(H,32,36)
InChIKeyLECBJNPSLHGFPU-UHFFFAOYSA-N
MW563.72 g/mol
LogP4.68
Rot. Bonds11

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

2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 132629151) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is 2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID132629151
Molecular FormulaC31H37N3O5S
Molecular Weight563.72 g/mol
Exact Mass563.25
IUPAC Name2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H37N3O5S/c1-23-13-15-27(16-14-23)34(40(37,38)29-19-17-28(39-3)18-20-29)22-30(35)33(21-25-9-5-4-6-10-25)24(2)31(36)32-26-11-7-8-12-26/h4-6,9-10,13-20,24,26H,7-8,11-12,21-22H2,1-3H3,(H,32,36)
InChIKeyLECBJNPSLHGFPU-UHFFFAOYSA-N
XLogP4.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125058557
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125059873
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125061011
(2R)-N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125058155
(2R)-N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125061423
2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175664
N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132632167
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125102869
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100514520
(2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100587909
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637712
2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132629144

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 132629151) is 2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is LECBJNPSLHGFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-23-13-15-27(16-14-23)34(40(37,38)29-19-17-28(39-3)18-20-29)22-30(35)33(21-25-9-5-4-6-10-25)24(2)31(36)32-26-11-7-8-12-26/h4-6,9-10,13-20,24,26H,7-8,11-12,21-22H2,1-3H3,(H,32,36).
What are the key properties of 2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide?
2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 563.72 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132629151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).