2-fluoro-5-sulfamoyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide

• ChemBase ID: 444329
• Molecular Formular: C16H14FN5O3S
• Molecular Mass: 375.3774632
• Monoisotopic Mass: 375.08013855
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2c(n3ncnc3)cccc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C16H14FN5O3S/c17-14-6-5-12(26(18,24)25)7-13(14)16(23)20-8-11-3-1-2-4-15(11)22-10-19-9-21-22/h1-7,9-10H,8H2,(H,20,23)(H2,18,24,25)
• InChIKey: UIXIDLUNVHPNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-sulfamoyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• IUPAC Traditional name: 2-fluoro-5-sulfamoyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551163
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9199354
• LogD (pH = 7.4): 0.9173596
• Log P: 0.9200669
• Molar Refractivity: 94.5558 cm^3
• Polarizability: 35.82483 Å^3
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -2.55
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 5