N-(3-chloroquinoxalin-2-yl)-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 229409
• Molecular Formular: C14H9ClFN3O2S
• Molecular Mass: 337.7565632
• Monoisotopic Mass: 337.00880344
• SMILES: S(=O)(=O)(Nc1nc2c(nc1Cl)cccc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Cl
• InChI: InChI=1S/C14H9ClFN3O2S/c15-13-14(18-12-4-2-1-3-11(12)17-13)19-22(20,21)10-7-5-9(16)6-8-10/h1-8H,(H,18,19)
• InChIKey: ZWTDWIMWUJLLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloroquinoxalin-2-yl)-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: N-(3-chloroquinoxalin-2-yl)-4-fluorobenzenesulfonamide
• Synonyms: N-(3-Chloro-quinoxalin-2-yl)-4-fluoro-benzenesulfonamide

Database IDs

• MDL Number: MFCD03292175
• PubChem SID: 164285319
• PubChem CID: 3455851

CALCULATED PROPERTIES

• Acid pKa: 7.5743356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3448977
• LogD (pH = 7.4): 3.1575203
• Log P: 3.348125
• Molar Refractivity: 80.6786 cm^3
• Polarizability: 32.57417 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.923

Product Information

• Purity: 95%