2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-5-sulfamoylbenzamide

• ChemBase ID: 666467
• Molecular Formular: C13H13FN4O3S
• Molecular Mass: 324.3307232
• Monoisotopic Mass: 324.06923952
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ncc(nc2)C)c(cc1)F)N
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C13H13FN4O3S/c1-8-5-17-9(6-16-8)7-18-13(19)11-4-10(22(15,20)21)2-3-12(11)14/h2-6H,7H2,1H3,(H,18,19)(H2,15,20,21)
• InChIKey: DKNAFQBRUCYJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[(5-methyl-2-pyrazinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5508175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7017842
• LogD (pH = 7.4): -0.7044432
• Log P: -0.7017348
• Molar Refractivity: 76.7755 cm^3
• Polarizability: 29.68103 Å^3
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.42
• LOG S: -2.52
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 4