4-hydrazinyl(2H4)benzene-1-sulfonamide hydrochloride

• ChemBase ID: 177849
• Molecular Formular: C6H10ClN3O2S
• Molecular Mass: 223.6805
• Monoisotopic Mass: 223.01822526
• SMILES: c1c(ccc(c1)S(=O)(=O)N)NN.Cl
• Canonical SMILES: NNc1ccc(cc1)S(=O)(=O)N.Cl
• InChI: InChI=1S/C6H9N3O2S.ClH/c7-9-5-1-3-6(4-2-5)12(8,10)11;/h1-4,9H,7H2,(H2,8,10,11);1H
• InChIKey: IKEURONJLPUALY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl(^2H₄)benzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 4-hydrazinyl(^2H₄)benzenesulfonamide hydrochloride
• Synonyms: 4-Hydrazino-benzenesulfonamide-d4 Hydrochloride; [4-(Aminosulfonyl)phenyl]hydrazine-d4 Hydrochloride; (4-Sulfamoylphenyl)hydrazine-d4 Hydrochloride

Database IDs

• PubChem SID: 164233759
• PubChem CID: 71752230

CALCULATED PROPERTIES

• Acid pKa: 10.883856
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.17860322
• LogD (pH = 7.4): -0.03145245
• Log P: -0.029080804
• Molar Refractivity: 47.9226 cm^3
• Polarizability: 18.236792 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - S699076

Intermediate in the production of labelled Celebrex.

REFERENCES

• Chowdhury, M., et al.: Bioorg. Med. Chem. Lett., 18, 6138 (2008)
• Chowdhury, M., et al.: J. Med. Chem., 52, 1525 (2008)