N-(1H-1,3-benzodiazol-2-ylmethyl)-2-methoxy-5-sulfamoylbenzamide

• ChemBase ID: 844881
• Molecular Formular: C16H16N4O4S
• Molecular Mass: 360.38764
• Monoisotopic Mass: 360.08922601
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc3c([nH]2)cccc3)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)NCc1nc2c([nH]1)cccc2)S(=O)(=O)N
• InChI: InChI=1S/C16H16N4O4S/c1-24-14-7-6-10(25(17,22)23)8-11(14)16(21)18-9-15-19-12-4-2-3-5-13(12)20-15/h2-8H,9H2,1H3,(H,18,21)(H,19,20)(H2,17,22,23)
• InChIKey: AIOCPJRQVVAEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-methoxy-5-sulfamoylbenzamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-methoxy-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-(1H-benzimidazol-2-ylmethyl)-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.208701
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.45398077
• LogD (pH = 7.4): 0.57736516
• Log P: 0.57981944
• Molar Refractivity: 91.5043 cm^3
• Polarizability: 36.726192 Å^3
• Polar Surface Area: 127.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.07
• LOG S: -2.74
• Polar Surface Area: 127.17 Å^2
• Rotatable Bonds: 5