3-chloro-N-(2-chloropyridin-3-yl)-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 96759
• Molecular Formular: C11H7Cl2FN2O2S
• Molecular Mass: 321.1548832
• Monoisotopic Mass: 319.95893205
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)Cl)Nc1cccnc1Cl
• Canonical SMILES: Clc1cc(ccc1F)S(=O)(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C11H7Cl2FN2O2S/c12-8-6-7(3-4-9(8)14)19(17,18)16-10-2-1-5-15-11(10)13/h1-6,16H
• InChIKey: FGSPUPIUPZGXNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-chloropyridin-3-yl)-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-chloro-N-(2-chloropyridin-3-yl)-4-fluorobenzenesulfonamide
• Synonyms: N1-(2-chloro-3-pyridyl)-3-chloro-4-fluorobenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00104123
• PubChem SID: 162083408
• PubChem CID: 2782045

CALCULATED PROPERTIES

• Acid pKa: 8.374454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8136933
• LogD (pH = 7.4): 2.7756503
• Log P: 2.814207
• Molar Refractivity: 71.6206 cm^3
• Polarizability: 28.009384 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true