N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-4-sulfamoylbenzamide

• ChemBase ID: 831802
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(c2n(ccn2)C)CCC)cc1)N
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O3S/c1-3-4-13(14-17-9-10-19(14)2)18-15(20)11-5-7-12(8-6-11)23(16,21)22/h5-10,13H,3-4H2,1-2H3,(H,18,20)(H2,16,21,22)
• InChIKey: VKLNYESYURGJRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[1-(1-methylimidazol-2-yl)butyl]-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9477215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.58240384
• LogD (pH = 7.4): 1.0761342
• Log P: 1.0922939
• Molar Refractivity: 87.601 cm^3
• Polarizability: 34.01601 Å^3
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -2.23
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 6