2-fluoro-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-sulfamoylbenzamide

• ChemBase ID: 460756
• Molecular Formular: C12H13FN4O4S2
• Molecular Mass: 360.3844232
• Monoisotopic Mass: 360.03622514
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc(no2)CSC)c(cc1)F)N
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C12H13FN4O4S2/c1-22-6-10-16-11(21-17-10)5-15-12(18)8-4-7(23(14,19)20)2-3-9(8)13/h2-4H,5-6H2,1H3,(H,15,18)(H2,14,19,20)
• InChIKey: FCKHHSSLTQWJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.58016104
• LogD (pH = 7.4): 0.57739687
• Log P: 0.58019644
• Molar Refractivity: 84.0677 cm^3
• Polarizability: 31.689993 Å^3
• Polar Surface Area: 128.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.13
• LOG S: -3.03
• Polar Surface Area: 128.18 Å^2
• Rotatable Bonds: 6