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

• ChemBase ID: 396825
• Molecular Formular: C12H13FN4O3S2
• Molecular Mass: 344.3850232
• Monoisotopic Mass: 344.04131052
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2c(nns2)C)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1snnc1C
• InChI: InChI=1S/C12H13FN4O3S2/c1-7-11(21-16-15-7)6-17(2)12(18)9-5-8(22(14,19)20)3-4-10(9)13/h3-5H,6H2,1-2H3,(H2,14,19,20)
• InChIKey: SKRNFNODBHUGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549551
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5969561
• LogD (pH = 7.4): 0.59427524
• Log P: 0.5969913
• Molar Refractivity: 80.5903 cm^3
• Polarizability: 30.348026 Å^3
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.36
• LOG S: -2.71
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 4