5-(6-chloropyridazin-3-yl)-2-ethylbenzene-1-sulfonamide

• ChemBase ID: 56175
• Molecular Formular: C12H12ClN3O2S
• Molecular Mass: 297.76058
• Monoisotopic Mass: 297.03387532
• SMILES: c1c(c(ccc1c1ccc(Cl)nn1)CC)S(=O)(=O)N
• Canonical SMILES: CCc1ccc(cc1S(=O)(=O)N)c1ccc(nn1)Cl
• InChI: InChI=1S/C12H12ClN3O2S/c1-2-8-3-4-9(7-11(8)19(14,17)18)10-5-6-12(13)16-15-10/h3-7H,2H2,1H3,(H2,14,17,18)
• InChIKey: VAZYJDIDJLSDLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-chloropyridazin-3-yl)-2-ethylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-(6-chloropyridazin-3-yl)-2-ethylbenzenesulfonamide
• Synonyms: 5-(6-Chloropyridazin-3-yl)-2-ethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD12197713
• PubChem SID: 162060938
• PubChem CID: 28689514

CALCULATED PROPERTIES

• Acid pKa: 10.214768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.197112
• LogD (pH = 7.4): 2.196533
• Log P: 2.1971219
• Molar Refractivity: 76.1948 cm^3
• Polarizability: 30.331902 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false