4-amino-N-(4,6-dimethylpyrimidin-2-yl)(2H4)benzene-1-sulfonamide

• ChemBase ID: 177848
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: c1c(ccc(c1)S(=O)(=O)Nc1nc(cc(n1)C)C)N
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
• InChIKey: ASWVTGNCAZCNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)(^2H₄)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)(^2H₄)benzenesulfonamide
• Synonyms: 4-Amino-N-(4,6-Dimethyl-2-pyrimidinyl)benzenesulfonamide-d4; Azolmetazin-d4; Sulfamezathine-d4; Sulfadimerazine-d4; Sulfadimidine-d4; Diazil-d4; Sulfamethazine-d4

Database IDs

• CAS Number: 1020719-82-7
• PubChem SID: 164233758
• PubChem CID: 45040438

CALCULATED PROPERTIES

• Acid pKa: 6.99357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.63772017
• LogD (pH = 7.4): 0.21068367
• Log P: 0.65000117
• Molar Refractivity: 73.3839 cm^3
• Polarizability: 28.1281 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Solid
• Melting Point: 189-192°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - S699072

Antibacterial.

REFERENCES

• Papostephanou, M., et al.: Anal. Profiles Drug Subs., 7, 401 (1978)