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

• ChemBase ID: 485146
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(c2nc(c[nH]2)C)C)cc1)N
• Canonical SMILES: CC(c1[nH]cc(n1)C)NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H16N4O3S/c1-8-7-15-12(16-8)9(2)17-13(18)10-3-5-11(6-4-10)21(14,19)20/h3-7,9H,1-2H3,(H,15,16)(H,17,18)(H2,14,19,20)
• InChIKey: MATGTWNPMOIGER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.947765
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.55139166
• LogD (pH = 7.4): 0.01519538
• Log P: 0.032896902
• Molar Refractivity: 78.1708 cm^3
• Polarizability: 30.359657 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.16
• LOG S: -2.62
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 4