1-[2-(benzenesulfonyl)ethyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 461953
• Molecular Formular: C16H14N2O3S
• Molecular Mass: 314.35896
• Monoisotopic Mass: 314.07251332
• SMILES: n1(c(=O)cnc2c1cccc2)CCS(=O)(=O)c1ccccc1
• Canonical SMILES: O=c1cnc2c(n1CCS(=O)(=O)c1ccccc1)cccc2
• InChI: InChI=1S/C16H14N2O3S/c19-16-12-17-14-8-4-5-9-15(14)18(16)10-11-22(20,21)13-6-2-1-3-7-13/h1-9,12H,10-11H2
• InChIKey: MFZGIDYYIUVAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzenesulfonyl)ethyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-[2-(benzenesulfonyl)ethyl]quinoxalin-2-one
• Synonyms: 1-[2-(phenylsulfonyl)ethyl]quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.038265
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9198475
• LogD (pH = 7.4): 1.9198575
• Log P: 1.9198576
• Molar Refractivity: 85.1768 cm^3
• Polarizability: 32.60866 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -2.87
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 4