N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide

C27H38Cl2N4O4S — CID 132747106

About N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide

N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide (PubChem CID 132747106) has the molecular formula C27H38Cl2N4O4S and a molecular weight of 585.60 g/mol. Its IUPAC name is N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide
• PubChem CID: 132747106
• Molecular Formula: C27H38Cl2N4O4S
• Molecular Weight: 585.60 g/mol
• Exact Mass: 584.20
• IUPAC Name: N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide
• SMILES: CCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C27H38Cl2N4O4S/c1-7-9-14-30-27(35)24(8-2)32(17-21-12-13-22(28)16-23(21)29)26(34)18-33(38(36,37)31(5)6)25-15-19(3)10-11-20(25)4/h10-13,15-16,24H,7-9,14,17-18H2,1-6H3,(H,30,35)
• InChIKey: ICWGKVOCPMBOHW-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.60
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide?

The IUPAC name of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide (CID 132747106) is N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide.

What is the SMILES notation for N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide?

The canonical SMILES for N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C.

What is the InChIKey of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide?

The InChIKey is ICWGKVOCPMBOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38Cl2N4O4S/c1-7-9-14-30-27(35)24(8-2)32(17-21-12-13-22(28)16-23(21)29)26(34)18-33(38(36,37)31(5)6)25-15-19(3)10-11-20(25)4/h10-13,15-16,24H,7-9,14,17-18H2,1-6H3,(H,30,35).

What are the key properties of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide?

N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide has a molecular weight of 585.60 g/mol, XLogP of 4.95, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide is sourced from PubChem (CID 132747106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).