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

• ChemBase ID: 86902
• Molecular Formular: C11H9ClN2O2S
• Molecular Mass: 268.71936
• Monoisotopic Mass: 268.00732622
• SMILES: S(=O)(=O)(c1ccccc1)Nc1cccnc1Cl
• Canonical SMILES: Clc1ncccc1NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C11H9ClN2O2S/c12-11-10(7-4-8-13-11)14-17(15,16)9-5-2-1-3-6-9/h1-8,14H
• InChIKey: YWIHZYXECGNFTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloropyridin-3-yl)benzenesulfonamide
• IUPAC Traditional name: N-(2-chloropyridin-3-yl)benzenesulfonamide
• Synonyms: N1-(2-chloro-3-pyridyl)benzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00104121
• PubChem SID: 162074018
• PubChem CID: 737321

CALCULATED PROPERTIES

• Acid pKa: 8.3778305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0669508
• LogD (pH = 7.4): 2.029186
• Log P: 2.0674605
• Molar Refractivity: 66.5994 cm^3
• Polarizability: 26.268705 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true