sodium 4-{[(pyrimidin-2-yl)azanidyl]sulfonyl}aniline

• ChemBase ID: 111911
• Molecular Formular: C10H9N4NaO2S
• Molecular Mass: 272.25883
• Monoisotopic Mass: 272.03439083
• SMILES: [Na+].Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1.[Na+]
• InChI: InChI=1S/C10H9N4O2S.Na/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1
• InChIKey: JLDCNMJPBBKAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{[(pyrimidin-2-yl)azanidyl]sulfonyl}aniline
• IUPAC Traditional name: potassium sulfadiazinate
• Synonyms: SODIUM SULFADIAZINE

Database IDs

• CAS Number: 547-32-0
• PubChem SID: 162096753
• PubChem CID: 15899898

CALCULATED PROPERTIES

• Acid pKa: 6.9899154
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3748896
• LogD (pH = 7.4): -0.053857565
• Log P: 0.3872608
• Molar Refractivity: 63.4009 cm^3
• Polarizability: 24.314198 Å^3
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true