2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide

C33H41N3O5S — CID 132634099

IUPAC2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H41N3O5S/c1-5-31(33(38)34-27-11-9-10-12-27)35(22-26-15-17-29(41-4)18-16-26)32(37)23-36(28-20-24(2)19-25(3)21-28)42(39,40)30-13-7-6-8-14-30/h6-8,13-21,27,31H,5,9-12,22-23H2,1-4H3,(H,34,38)
InChIKeyZIMZKSYXNVHLLL-UHFFFAOYSA-N
MW591.77 g/mol
LogP5.37
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide

2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132634099) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132634099
Molecular FormulaC33H41N3O5S
Molecular Weight591.77 g/mol
Exact Mass591.28
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H41N3O5S/c1-5-31(33(38)34-27-11-9-10-12-27)35(22-26-15-17-29(41-4)18-16-26)32(37)23-36(28-20-24(2)19-25(3)21-28)42(39,40)30-13-7-6-8-14-30/h6-8,13-21,27,31H,5,9-12,22-23H2,1-4H3,(H,34,38)
InChIKeyZIMZKSYXNVHLLL-UHFFFAOYSA-N
XLogP5.37
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.77
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132639118
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100595074
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100588947
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100595567
(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125050564
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100595366
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100556809
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100594973
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132634638
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132636672
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132633637
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100536227

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132634099) is 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is ZIMZKSYXNVHLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O5S/c1-5-31(33(38)34-27-11-9-10-12-27)35(22-26-15-17-29(41-4)18-16-26)32(37)23-36(28-20-24(2)19-25(3)21-28)42(39,40)30-13-7-6-8-14-30/h6-8,13-21,27,31H,5,9-12,22-23H2,1-4H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 591.77 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132634099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).