6-chloro-N-ethyl-N-phenylpyridine-3-sulfonamide

• ChemBase ID: 232117
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: S(=O)(=O)(N(c1ccccc1)CC)c1cnc(cc1)Cl
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(nc1)Cl)c1ccccc1
• InChI: InChI=1S/C13H13ClN2O2S/c1-2-16(11-6-4-3-5-7-11)19(17,18)12-8-9-13(14)15-10-12/h3-10H,2H2,1H3
• InChIKey: HWBNYAVEICJOTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-ethyl-N-phenylpyridine-3-sulfonamide
• IUPAC Traditional name: 6-chloro-N-ethyl-N-phenylpyridine-3-sulfonamide
• Synonyms: 6-Chloro-pyridine-3-sulfonic acid ethyl-phenyl-amide

Database IDs

• MDL Number: MFCD03988228
• PubChem SID: 164288027
• PubChem CID: 2433221

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6479445
• LogD (pH = 7.4): 2.6479445
• Log P: 2.6479445
• Molar Refractivity: 76.2447 cm^3
• Polarizability: 29.934626 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%