2-fluoro-5-sulfamoyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide

• ChemBase ID: 848744
• Molecular Formular: C11H12FN5O3S2
• Molecular Mass: 345.3730832
• Monoisotopic Mass: 345.03655949
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCSc2ncn[nH]2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCSc1ncn[nH]1
• InChI: InChI=1S/C11H12FN5O3S2/c12-9-2-1-7(22(13,19)20)5-8(9)10(18)14-3-4-21-11-15-6-16-17-11/h1-2,5-6H,3-4H2,(H,14,18)(H2,13,19,20)(H,15,16,17)
• InChIKey: NEGAAANZOSSOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-sulfamoyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide
• IUPAC Traditional name: 2-fluoro-5-sulfamoyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]benzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4044065
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.26320508
• LogD (pH = 7.4): -0.021219563
• Log P: 0.26846182
• Molar Refractivity: 81.7933 cm^3
• Polarizability: 30.632942 Å^3
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.08
• LOG S: -2.96
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 6