2-fluoro-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-5-sulfamoylbenzamide

• ChemBase ID: 546596
• Molecular Formular: C13H15FN4O3S
• Molecular Mass: 326.3466032
• Monoisotopic Mass: 326.08488958
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCc2c[nH]nc2)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)CCc1c[nH]nc1
• InChI: InChI=1S/C13H15FN4O3S/c1-18(5-4-9-7-16-17-8-9)13(19)11-6-10(22(15,20)21)2-3-12(11)14/h2-3,6-8H,4-5H2,1H3,(H,16,17)(H2,15,20,21)
• InChIKey: PPWJSZGGUGFWTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33711404
• LogD (pH = 7.4): 0.33457413
• Log P: 0.33728927
• Molar Refractivity: 80.3591 cm^3
• Polarizability: 30.190786 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.87
• LOG S: -2.15
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 5