N-(3-chloroquinoxalin-2-yl)-4-fluoro-2-methylbenzene-1-sulfonamide

• ChemBase ID: 249726
• Molecular Formular: C15H11ClFN3O2S
• Molecular Mass: 351.7831432
• Monoisotopic Mass: 351.02445351
• SMILES: S(=O)(=O)(Nc1nc2c(nc1Cl)cccc2)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)S(=O)(=O)Nc1nc2ccccc2nc1Cl
• InChI: InChI=1S/C15H11ClFN3O2S/c1-9-8-10(17)6-7-13(9)23(21,22)20-15-14(16)18-11-4-2-3-5-12(11)19-15/h2-8H,1H3,(H,19,20)
• InChIKey: MCIYTWUZSATDKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloroquinoxalin-2-yl)-4-fluoro-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(3-chloroquinoxalin-2-yl)-4-fluoro-2-methylbenzenesulfonamide
• Synonyms: N-(3-chloroquinoxalin-2-yl)-4-fluoro-2-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD06650640
• PubChem SID: 164305636
• PubChem CID: 4962629

CALCULATED PROPERTIES

• Acid pKa: 7.6190786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8586338
• LogD (pH = 7.4): 3.685307
• Log P: 3.8615463
• Molar Refractivity: 85.7198 cm^3
• Polarizability: 34.333233 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.422

Product Information

• Purity: 95%