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

• ChemBase ID: 177969
• Molecular Formular: C10H10N4O2S
• Molecular Mass: 250.277
• Monoisotopic Mass: 250.05244658
• SMILES: c1cnc(nc1)NS(=O)(=O)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1
• InChI: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
• InChIKey: SEEPANYCNGTZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(pyrimidin-2-yl)(^2H₄)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(pyrimidin-2-yl)(^2H₄)benzene-1-sulfonamide
• Synonyms: 4-Amino-N-2-pyrimidinylbenzenesulfonamide-d4; 2-(4-Aminobenzenesulfonamido-d4)pyrimidine; 2-Sulfanilylaminopyrimidine-d4; Adiazin-d4; Adiazine-d4; Debenal-d4; Liquadiazine-d4; Microsulfon-d4; Sulfazine-d4; Sulfolex-d4; Sulphadiazine-d4; Theradiazine-d4; Sulfadiazine-d4

Database IDs

• CAS Number: 1020719-78-1
• PubChem SID: 164233879
• PubChem CID: 45040435

CALCULATED PROPERTIES

• Acid pKa: 6.9899154
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3748896
• LogD (pH = 7.4): -0.053857565
• Log P: 0.3872608
• Molar Refractivity: 64.2009 cm^3
• Polarizability: 24.614176 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 255-256°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Light Sensitive

DETAILS

Toronto Research Chemicals - S699051

The isotopically labelled drug Sulfadiazine. Antibacterial.

REFERENCES

• Bohni, et al.: Chemotherapy, 14, 195 (1969)
• Carr, et al.: Antimicrob. Agents Chemother., 4, 585 (1969)
• Stober, H., et al.: Anal. Profiles Drug Subs., 11, 523 (1969)