N-(4-aminobutyl)-4-sulfamoylbenzamide

• ChemBase ID: 3351
• Molecular Formular: C11H17N3O3S
• Molecular Mass: 271.33598
• Monoisotopic Mass: 271.09906242
• SMILES: NCCCCNC(=O)c1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: NCCCCNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C11H17N3O3S/c12-7-1-2-8-14-11(15)9-3-5-10(6-4-9)18(13,16)17/h3-6H,1-2,7-8,12H2,(H,14,15)(H2,13,16,17)
• InChIKey: ZDYFRIZTYRFPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminobutyl)-4-sulfamoylbenzamide
• IUPAC Traditional name: N-(4-aminobutyl)-4-sulfamoylbenzamide
• Synonyms: 4-Sulfonamide-[1-(4-Aminobutane)]Benzamide

Database IDs

• PubChem SID: 160966792; 46507090
• PubChem CID: 1758

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.229232
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.579004
• LogD (pH = 7.4): -2.9218192
• Log P: -1.0518335
• Molar Refractivity: 69.6508 cm^3
• Polarizability: 27.370737 Å^3
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.14
• LOG S: -2.21
• Solubility (Water): 1.67e+00 g/l

DETAILS

DrugBank - DB03697

Drug information: experimental