2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide

C27H40N4O4S — CID 132730045

IUPAC2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
InChIInChI=1S/C27H40N4O4S/c1-7-9-17-28-27(33)24(8-2)30(19-23-13-11-10-12-14-23)26(32)20-31(36(34,35)29(5)6)25-18-21(3)15-16-22(25)4/h10-16,18,24H,7-9,17,19-20H2,1-6H3,(H,28,33)
InChIKeyZKXQLPCMBNXLDQ-UHFFFAOYSA-N
MW516.71 g/mol
LogP3.64
Rot. Bonds13

About 2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide

2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide (PubChem CID 132730045) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is 2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide
PubChem CID132730045
Molecular FormulaC27H40N4O4S
Molecular Weight516.71 g/mol
Exact Mass516.28
IUPAC Name2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
InChIInChI=1S/C27H40N4O4S/c1-7-9-17-28-27(33)24(8-2)30(19-23-13-11-10-12-14-23)26(32)20-31(36(34,35)29(5)6)25-18-21(3)15-16-22(25)4/h10-16,18,24H,7-9,17,19-20H2,1-6H3,(H,28,33)
InChIKeyZKXQLPCMBNXLDQ-UHFFFAOYSA-N
XLogP3.64
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 53.64
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

N-butyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132733726
(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125077047
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132741655
(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100669254
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132680294
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide
CID 132747106
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132678155
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132685003
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide
CID 132738168
2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132685424
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132745567
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132738293

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide (CID 132730045) is 2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C.
What is the InChIKey of 2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide?
The InChIKey is ZKXQLPCMBNXLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-7-9-17-28-27(33)24(8-2)30(19-23-13-11-10-12-14-23)26(32)20-31(36(34,35)29(5)6)25-18-21(3)15-16-22(25)4/h10-16,18,24H,7-9,17,19-20H2,1-6H3,(H,28,33).
What are the key properties of 2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide?
2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide has a molecular weight of 516.71 g/mol, XLogP of 3.64, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132730045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).