2-fluoro-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-5-sulfamoylbenzamide

• ChemBase ID: 558361
• Molecular Formular: C14H15FN4O4S
• Molecular Mass: 354.3567032
• Monoisotopic Mass: 354.0798042
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2[nH]c(=O)cc(n2)C)c(cc1)F)N
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C14H15FN4O4S/c1-8-6-13(20)19-12(18-8)4-5-17-14(21)10-7-9(24(16,22)23)2-3-11(10)15/h2-3,6-7H,4-5H2,1H3,(H,17,21)(H2,16,22,23)(H,18,19,20)
• InChIKey: AXJHRSNPLWEEFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.890207
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5725328
• LogD (pH = 7.4): -0.5846741
• Log P: -0.5723746
• Molar Refractivity: 85.7165 cm^3
• Polarizability: 32.179188 Å^3
• Polar Surface Area: 130.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.56
• LOG S: -2.62
• Polar Surface Area: 135.01 Å^2
• Rotatable Bonds: 5