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

• ChemBase ID: 628797
• Molecular Formular: C12H13FN4O3S2
• Molecular Mass: 344.3850232
• Monoisotopic Mass: 344.04131052
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nnc(s2)CC)c(cc1)F)N
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C12H13FN4O3S2/c1-2-10-16-17-11(21-10)6-15-12(18)8-5-7(22(14,19)20)3-4-9(8)13/h3-5H,2,6H2,1H3,(H,15,18)(H2,14,19,20)
• InChIKey: KGXXPKUXWKYMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.550402
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19254501
• LogD (pH = 7.4): 0.1898703
• Log P: 0.19258112
• Molar Refractivity: 80.7458 cm^3
• Polarizability: 30.338142 Å^3
• Polar Surface Area: 115.04 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: 0.01
• LOG S: -3.03
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 5