N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl](2H4)phenyl}acetamide

• ChemBase ID: 159459
• Molecular Formular: C13H14N4O3S
• Molecular Mass: 306.34026
• Monoisotopic Mass: 306.07866133
• SMILES: c1(ccc(cc1)S(=O)(=O)Nc1nccc(n1)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccc(n1)C
• InChI: InChI=1S/C13H14N4O3S/c1-9-7-8-14-13(15-9)17-21(19,20)12-5-3-11(4-6-12)16-10(2)18/h3-8H,1-2H3,(H,16,18)(H,14,15,17)
• InChIKey: PHFJZKMLXDFUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl](^2H₄)phenyl}acetamide
• IUPAC Traditional name: N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl](^2H₄)phenyl}acetamide
• Synonyms: N-[4-[[(4-Methyl-2-pyrimidinyl)amino]sulfonyl]phenyl]acetamide-d4; 4’-[(4-Methyl-2-pyrimidinyl)sulfamoyl]acetanilide-d4; Acetylsulfamerazine-d4; N4-Acetylsulfamerazine-d4; Sulfamelazine-d4; N-Acetylsulfamerazine-d4

Database IDs

• CAS Number: 189896-03-4
• PubChem SID: 162253594
• PubChem CID: 46780051

CALCULATED PROPERTIES

• Acid pKa: 6.883319
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5697043
• LogD (pH = 7.4): 0.09142674
• Log P: 0.5852673
• Molar Refractivity: 78.955 cm^3
• Polarizability: 30.137453 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 240-245°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A187822

The main isotopically labelled metabolite of antibacterial drug Sulfamerazine.

REFERENCES

• Yang, S., et al.: J. Pharm. Sci., 61, 26 (1972)
• Barron, M., et al.: Xenobiotica, 18, 269 (1972)
• James, M., et al.: Vet. Hum. Toxicol., 30, 36 (1972)