N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-5-sulfamoylbenzamide

• ChemBase ID: 763447
• Molecular Formular: C16H16N4O4S
• Molecular Mass: 360.38764
• Monoisotopic Mass: 360.08922601
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2cc3c(non3)cc2)C)c(cc1)C)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1C)S(=O)(=O)N)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H16N4O4S/c1-10-3-5-12(25(17,22)23)8-13(10)16(21)20(2)9-11-4-6-14-15(7-11)19-24-18-14/h3-8H,9H2,1-2H3,(H2,17,22,23)
• InChIKey: QAASPZWFODGAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-5-sulfamoylbenzamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.188709
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4651783
• LogD (pH = 7.4): 1.4645609
• Log P: 1.4651862
• Molar Refractivity: 92.8183 cm^3
• Polarizability: 36.157654 Å^3
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.65
• LOG S: -2.38
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 4