2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

C31H37N3O5S — CID 132629144

IUPAC2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C31H37N3O5S/c1-23-16-18-29(19-17-23)40(37,38)34(27-14-9-15-28(20-27)39-3)22-30(35)33(21-25-10-5-4-6-11-25)24(2)31(36)32-26-12-7-8-13-26/h4-6,9-11,14-20,24,26H,7-8,12-13,21-22H2,1-3H3,(H,32,36)
InChIKeyKPNIUDSSLNEWSC-UHFFFAOYSA-N
MW563.72 g/mol
LogP4.68
Rot. Bonds11

About 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 132629144) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID132629144
Molecular FormulaC31H37N3O5S
Molecular Weight563.72 g/mol
Exact Mass563.25
IUPAC Name2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C31H37N3O5S/c1-23-16-18-29(19-17-23)40(37,38)34(27-14-9-15-28(20-27)39-3)22-30(35)33(21-25-10-5-4-6-11-25)24(2)31(36)32-26-12-7-8-13-26/h4-6,9-11,14-20,24,26H,7-8,12-13,21-22H2,1-3H3,(H,32,36)
InChIKeyKPNIUDSSLNEWSC-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

(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100508003
2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132631484
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100508041
2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132629151
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132631517
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132631601
(2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125058557
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637694
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125100624
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132629774
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100566386
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133175293

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 132629144) is 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is COc1cccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is KPNIUDSSLNEWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-23-16-18-29(19-17-23)40(37,38)34(27-14-9-15-28(20-27)39-3)22-30(35)33(21-25-10-5-4-6-11-25)24(2)31(36)32-26-12-7-8-13-26/h4-6,9-11,14-20,24,26H,7-8,12-13,21-22H2,1-3H3,(H,32,36).
What are the key properties of 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)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-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132629144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).