N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-5-sulfamoylbenzamide

• ChemBase ID: 382658
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2nc[nH]c2)c(cc1)C)N
• Canonical SMILES: O=C(c1cc(ccc1C)S(=O)(=O)N)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H16N4O3S/c1-9-2-3-11(21(14,19)20)6-12(9)13(18)16-5-4-10-7-15-8-17-10/h2-3,6-8H,4-5H2,1H3,(H,15,17)(H,16,18)(H2,14,19,20)
• InChIKey: FSGLKFVFYZDNCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.190706
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6976044
• LogD (pH = 7.4): 0.03885377
• Log P: 0.091502056
• Molar Refractivity: 78.9768 cm^3
• Polarizability: 30.36025 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.27
• LOG S: -2.53
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 5