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

• ChemBase ID: 233692
• Molecular Formular: C15H12ClN3O2S
• Molecular Mass: 333.79268
• Monoisotopic Mass: 333.03387532
• SMILES: S(=O)(=O)(Nc1nc2c(nc1Cl)cccc2)c1c(C)cccc1
• Canonical SMILES: Clc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1C
• InChI: InChI=1S/C15H12ClN3O2S/c1-10-6-2-5-9-13(10)22(20,21)19-15-14(16)17-11-7-3-4-8-12(11)18-15/h2-9H,1H3,(H,18,19)
• InChIKey: MAVFMTFLRILYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4029-40-7
• MDL Number: MFCD04620400
• PubChem SID: 164289602
• PubChem CID: 2492440

CALCULATED PROPERTIES

• Acid pKa: 7.5613346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7155197
• LogD (pH = 7.4): 3.5239148
• Log P: 3.7188444
• Molar Refractivity: 85.5034 cm^3
• Polarizability: 34.63277 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%