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

• ChemBase ID: 229410
• Molecular Formular: C15H12ClN3O2S
• Molecular Mass: 333.79268
• Monoisotopic Mass: 333.03387532
• SMILES: S(=O)(=O)(Nc1nc2c(nc1Cl)cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Cl
• InChI: InChI=1S/C15H12ClN3O2S/c1-10-6-8-11(9-7-10)22(20,21)19-15-14(16)17-12-4-2-3-5-13(12)18-15/h2-9H,1H3,(H,18,19)
• InChIKey: MDPCPLUKDJWCIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloroquinoxalin-2-yl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(3-chloroquinoxalin-2-yl)-4-methylbenzenesulfonamide
• Synonyms: N-(3-Chloroquinoxalin-2-yl)-4-methylbenzenesulfonamide; N-(3-Chloro-quinoxalin-2-yl)-4-methyl-benzenesulfonamide

Database IDs

• CAS Number: 4029-41-8
• MDL Number: MFCD00501967
• PubChem SID: 164285320
• PubChem CID: 677919

CALCULATED PROPERTIES

• Acid pKa: 7.592889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7157516
• LogD (pH = 7.4): 3.5342941
• Log P: 3.7188444
• Molar Refractivity: 85.5034 cm^3
• Polarizability: 34.631283 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.258

Product Information

• Purity: 95%; 95+%