2-[3-(1H-pyrazol-3-yl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 752743
• Molecular Formular: C15H13N3O2S
• Molecular Mass: 299.34762
• Monoisotopic Mass: 299.07284767
• SMILES: S(=O)(=O)(c1c(c2cc(c3n[nH]cc3)ccc2)cccc1)N
• Canonical SMILES: NS(=O)(=O)c1ccccc1c1cccc(c1)c1cc[nH]n1
• InChI: InChI=1S/C15H13N3O2S/c16-21(19,20)15-7-2-1-6-13(15)11-4-3-5-12(10-11)14-8-9-17-18-14/h1-10H,(H,17,18)(H2,16,19,20)
• InChIKey: GYDHIAFXRCASOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-pyrazol-3-yl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 2-[3-(1H-pyrazol-3-yl)phenyl]benzenesulfonamide
• Synonyms: 3'-(1H-pyrazol-3-yl)-2-biphenylsulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.064491
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5635815
• LogD (pH = 7.4): 2.5629275
• Log P: 2.5637617
• Molar Refractivity: 81.8037 cm^3
• Polarizability: 34.332977 Å^3
• Polar Surface Area: 88.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.42
• Polar Surface Area: 88.84 Å^2
• Rotatable Bonds: 3