4-amino-N-(4-methylpyrimidin-2-yl)(2H4)benzene-1-sulfonamide

• ChemBase ID: 177904
• Molecular Formular: C11H12N4O2S
• Molecular Mass: 264.30358
• Monoisotopic Mass: 264.06809664
• SMILES: c1c(ccc(c1)S(=O)(=O)Nc1nc(ccn1)C)N
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1nccc(n1)C
• InChI: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
• InChIKey: QPPBRPIAZZHUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(4-methylpyrimidin-2-yl)(^2H₄)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(4-methylpyrimidin-2-yl)(^2H₄)benzenesulfonamide
• Synonyms: 4-Amino-N-(4-methyl-2-pyrimidinyl)(benzene-d4)sulfonamide; Cremomerazine-d4; Mesulfa-d4; N-(4-Methyl-2-pyrimidyl)sulfanilamide-d4; Sulfameradine-d4; Sulfamerazin-d4; RP 2632-d4; Sulfamerazine-d4

Database IDs

• PubChem SID: 164233814
• PubChem CID: 45040439

CALCULATED PROPERTIES

• Acid pKa: 6.991748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.506311
• LogD (pH = 7.4): 0.078416295
• Log P: 0.518631
• Molar Refractivity: 68.7924 cm^3
• Polarizability: 26.37065 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Warm Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 241-243°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - S689002

The isotopically labelled antibacterial drug Sulfamerazine. Antibacterial.

REFERENCES

• Woolfenden, R.D.G., et al.: Anal. Profiles Drug Subs., 6, 515 (1977)