N-(3-chloroquinoxalin-2-yl)-2,5-difluorobenzene-1-sulfonamide

• ChemBase ID: 232513
• Molecular Formular: C14H8ClF2N3O2S
• Molecular Mass: 355.7470264
• Monoisotopic Mass: 354.99938163
• SMILES: S(=O)(=O)(Nc1nc2c(nc1Cl)cccc2)c1cc(ccc1F)F
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)Nc1nc2ccccc2nc1Cl)F
• InChI: InChI=1S/C14H8ClF2N3O2S/c15-13-14(19-11-4-2-1-3-10(11)18-13)20-23(21,22)12-7-8(16)5-6-9(12)17/h1-7H,(H,19,20)
• InChIKey: JIYBUHTZSOOMFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloroquinoxalin-2-yl)-2,5-difluorobenzene-1-sulfonamide
• IUPAC Traditional name: N-(3-chloroquinoxalin-2-yl)-2,5-difluorobenzenesulfonamide
• Synonyms: N-(3-chloroquinoxalin-2-yl)-2,5-difluorobenzenesulfonamide

Database IDs

• MDL Number: MFCD04614727
• PubChem SID: 164288423
• PubChem CID: 3368165

CALCULATED PROPERTIES

• Acid pKa: 7.0572844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4803247
• LogD (pH = 7.4): 3.0827525
• Log P: 3.4908268
• Molar Refractivity: 80.895 cm^3
• Polarizability: 32.331394 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 3.074

Product Information

• Purity: 95%