3-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]-N-(3-methylbutan-2-yl)benzamide

• ChemBase ID: 495970
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: S(=O)(=O)(N(Cc1ncc[nH]1)C)c1cc(C(=O)NC(C(C)C)C)ccc1
• Canonical SMILES: CC(C(NC(=O)c1cccc(c1)S(=O)(=O)N(Cc1ncc[nH]1)C)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-12(2)13(3)20-17(22)14-6-5-7-15(10-14)25(23,24)21(4)11-16-18-8-9-19-16/h5-10,12-13H,11H2,1-4H3,(H,18,19)(H,20,22)
• InChIKey: LGLGOGWPDPTPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]-N-(3-methylbutan-2-yl)benzamide
• IUPAC Traditional name: 3-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]-N-(3-methylbutan-2-yl)benzamide
• Synonyms: N-(1,2-dimethylpropyl)-3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.572882
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8216687
• LogD (pH = 7.4): 1.4173796
• Log P: 1.4409928
• Molar Refractivity: 97.0418 cm^3
• Polarizability: 37.76054 Å^3
• Polar Surface Area: 95.16 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: 2.03
• LOG S: -3.59
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6