2-fluoro-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-5-sulfamoylbenzamide

• ChemBase ID: 486049
• Molecular Formular: C15H13FN6O3S
• Molecular Mass: 376.3655232
• Monoisotopic Mass: 376.07538753
• SMILES: n1(c(nnn1)CNC(=O)c1cc(S(=O)(=O)N)ccc1F)c1ccccc1
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H13FN6O3S/c16-13-7-6-11(26(17,24)25)8-12(13)15(23)18-9-14-19-20-21-22(14)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,23)(H2,17,24,25)
• InChIKey: PISDBLWDJKJZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.550522
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6313245
• LogD (pH = 7.4): 0.62864876
• Log P: 0.6313588
• Molar Refractivity: 93.2819 cm^3
• Polarizability: 35.014725 Å^3
• Polar Surface Area: 132.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.85
• LOG S: -2.67
• Polar Surface Area: 132.86 Å^2
• Rotatable Bonds: 5