4-amino-N-(5-methoxypyrimidin-2-yl)(2H4)benzene-1-sulfonamide

• ChemBase ID: 177967
• Molecular Formular: C11H12N4O3S
• Molecular Mass: 280.30298
• Monoisotopic Mass: 280.06301126
• SMILES: c1cc(ccc1S(=O)(=O)Nc1ncc(cn1)OC)N
• Canonical SMILES: COc1cnc(nc1)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
• InChIKey: GPTONYMQFTZPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(5-methoxypyrimidin-2-yl)(^2H₄)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(5-methoxypyrimidin-2-yl)(^2H₄)benzenesulfonamide
• Synonyms: 4-Amino-N-(5-methoxy-2-pyrimidinyl)benzenesulfonamide-d4; 5-Methoxysulfadazine-d4; Sulfamethoxydiazine-d4; Sulfametin-d4; Sulfametorine-d4; Sulfamethoxine-d4; AHR-857-d4; Bayrena-d4; Durenat-d4; Kinecid-d4; Kiron-d4; Koroci-d4; Sulla-d4; Ultrax-d4; Sulfameter-d4

Database IDs

• PubChem SID: 164233877
• PubChem CID: 46782959

CALCULATED PROPERTIES

• Acid pKa: 7.056921
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2189516
• LogD (pH = 7.4): -0.17866325
• Log P: 0.22958954
• Molar Refractivity: 70.6641 cm^3
• Polarizability: 27.164724 Å^3
• Polar Surface Area: 107.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid
• Melting Point: 205-207°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - S699047

An antibacterial.

REFERENCES

• Horstmann, et al.: Arzneim.-Forsch., 11, 682 (1961)
• Hecht, G., et al.: Arzneim.-Forsch., 11, 695 (1961)
• Bohne, et al.: Chemotherapy, 14, 195 (1969)