2-fluoro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 854763
• Molecular Formular: C9H8F4N2O3S
• Molecular Mass: 300.2300328
• Monoisotopic Mass: 300.01917601
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(F)(F)F)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCC(F)(F)F
• InChI: InChI=1S/C9H8F4N2O3S/c10-7-2-1-5(19(14,17)18)3-6(7)8(16)15-4-9(11,12)13/h1-3H,4H2,(H,15,16)(H2,14,17,18)
• InChIKey: CIQQQBSCAJWILZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 2-fluoro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.550881
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7513569
• LogD (pH = 7.4): 0.74868333
• Log P: 0.7513911
• Molar Refractivity: 57.8575 cm^3
• Polarizability: 21.711123 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.83
• LOG S: -2.1
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4