2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide

C32H41N3O4S — CID 132741655

IUPAC2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H41N3O4S/c1-6-8-19-33-32(37)29(7-2)34(22-27-14-12-13-24(3)20-27)31(36)23-35(30-21-25(4)17-18-26(30)5)40(38,39)28-15-10-9-11-16-28/h9-18,20-21,29H,6-8,19,22-23H2,1-5H3,(H,33,37)
InChIKeyQNCXVEXUCYEEPE-UHFFFAOYSA-N
MW563.76 g/mol
LogP5.53
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide

2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132741655) has the molecular formula C32H41N3O4S and a molecular weight of 563.76 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
PubChem CID132741655
Molecular FormulaC32H41N3O4S
Molecular Weight563.76 g/mol
Exact Mass563.28
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H41N3O4S/c1-6-8-19-33-32(37)29(7-2)34(22-27-14-12-13-24(3)20-27)31(36)23-35(30-21-25(4)17-18-26(30)5)40(38,39)28-15-10-9-11-16-28/h9-18,20-21,29H,6-8,19,22-23H2,1-5H3,(H,33,37)
InChIKeyQNCXVEXUCYEEPE-UHFFFAOYSA-N
XLogP5.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.76
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132745567
2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide
CID 132730045
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100592574
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258683
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100617870
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide
CID 132738168
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132738293
N-butyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132748918
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132681092
2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132685424
N-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153145
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100594882

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide (CID 132741655) is 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?
The InChIKey is QNCXVEXUCYEEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4S/c1-6-8-19-33-32(37)29(7-2)34(22-27-14-12-13-24(3)20-27)31(36)23-35(30-21-25(4)17-18-26(30)5)40(38,39)28-15-10-9-11-16-28/h9-18,20-21,29H,6-8,19,22-23H2,1-5H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 563.76 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132741655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).