N-(3-chloroquinoxalin-2-yl)-2-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 252084
• Molecular Formular: C15H9ClF3N3O2S
• Molecular Mass: 387.7640696
• Monoisotopic Mass: 387.00560988
• SMILES: S(=O)(=O)(Nc1nc2c(nc1Cl)cccc2)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Clc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H9ClF3N3O2S/c16-13-14(21-11-7-3-2-6-10(11)20-13)22-25(23,24)12-8-4-1-5-9(12)15(17,18)19/h1-8H,(H,21,22)
• InChIKey: DBGXWMPLXLEJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloroquinoxalin-2-yl)-2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(3-chloroquinoxalin-2-yl)-2-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-(3-chloroquinoxalin-2-yl)-2-(trifluoromethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD07850260
• PubChem SID: 164307994
• PubChem CID: 9115295

CALCULATED PROPERTIES

• Acid pKa: 7.2572956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.076608
• LogD (pH = 7.4): 3.7689133
• Log P: 4.0832715
• Molar Refractivity: 86.4359 cm^3
• Polarizability: 34.02605 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 3.191

Product Information

• Purity: 95%