4-amino-N-(6-chloropyridazin-3-yl)(2H4)benzene-1-sulfonamide

• ChemBase ID: 177913
• Molecular Formular: C10H9ClN4O2S
• Molecular Mass: 284.72206
• Monoisotopic Mass: 284.01347423
• SMILES: c1c(ccc(c1)S(=O)(=O)Nc1ccc(nn1)Cl)N
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccc(nn1)Cl
• InChI: InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)
• InChIKey: XOXHILFPRYWFOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(6-chloropyridazin-3-yl)(^2H₄)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(6-chloropyridazin-3-yl)(^2H₄)benzenesulfonamide
• Synonyms: 4-Amino-N-(6-chloro-3-pyridazinyl)-benzenesulfonamide-d4; 3-Chloro-6-sulfanilamidopyridazine-d4; Sulfaclorazina-d4; Sulfarene-d4.; Sulfachlorpyridazine-d4

Database IDs

• PubChem SID: 164233823
• PubChem CID: 71752260

CALCULATED PROPERTIES

• Acid pKa: 6.59534
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.82350135
• LogD (pH = 7.4): 0.22266842
• Log P: 0.85322213
• Molar Refractivity: 71.4766 cm^3
• Polarizability: 26.617994 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S689062

Labelled analogue of Sulfachlorpyridazine, an antibacterial compound.

REFERENCES

• Wammer, K.: Environ. Toxicol. Chem. 25, 1480 (2006)