N-(3-chloroquinoxalin-2-yl)benzenesulfonamide

• ChemBase ID: 233694
• Molecular Formular: C14H10ClN3O2S
• Molecular Mass: 319.7661
• Monoisotopic Mass: 319.01822526
• SMILES: S(=O)(=O)(Nc1nc2c(nc1Cl)cccc2)c1ccccc1
• Canonical SMILES: Clc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H10ClN3O2S/c15-13-14(17-12-9-5-4-8-11(12)16-13)18-21(19,20)10-6-2-1-3-7-10/h1-9H,(H,17,18)
• InChIKey: NQMQRGNWHJIWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloroquinoxalin-2-yl)benzenesulfonamide
• IUPAC Traditional name: N-(3-chloroquinoxalin-2-yl)benzenesulfonamide
• Synonyms: N-(3-chloroquinoxalin-2-yl)benzenesulfonamide

Database IDs

• MDL Number: MFCD00418248
• PubChem SID: 164289604
• PubChem CID: 698553

CALCULATED PROPERTIES

• Acid pKa: 7.5194364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2017632
• LogD (pH = 7.4): 2.996096
• Log P: 3.205423
• Molar Refractivity: 80.4622 cm^3
• Polarizability: 32.868595 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.759

Product Information

• Purity: 95%