3-chloro-N-(3-chloroquinoxalin-2-yl)benzene-1-sulfonamide

• ChemBase ID: 249860
• Molecular Formular: C14H9Cl2N3O2S
• Molecular Mass: 354.21116
• Monoisotopic Mass: 352.9792529
• SMILES: S(=O)(=O)(Nc1nc2c(nc1Cl)cccc2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)S(=O)(=O)Nc1nc2ccccc2nc1Cl
• InChI: InChI=1S/C14H9Cl2N3O2S/c15-9-4-3-5-10(8-9)22(20,21)19-14-13(16)17-11-6-1-2-7-12(11)18-14/h1-8H,(H,18,19)
• InChIKey: CYQYBNIDZIOQDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-chloroquinoxalin-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-chloro-N-(3-chloroquinoxalin-2-yl)benzenesulfonamide
• Synonyms: 3-chloro-N-(3-chloroquinoxalin-2-yl)benzenesulfonamide

Database IDs

• MDL Number: MFCD05263235
• PubChem SID: 164305770
• PubChem CID: 2113442

CALCULATED PROPERTIES

• Acid pKa: 7.460034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8052747
• LogD (pH = 7.4): 3.5785408
• Log P: 3.8094678
• Molar Refractivity: 85.267 cm^3
• Polarizability: 34.767975 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.493

Product Information

• Purity: 95%