4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzene-1-sulfonamide sodium

• ChemBase ID: 178014
• Molecular Formular: C12H14N4NaO2S
• Molecular Mass: 301.31993
• Monoisotopic Mass: 301.07351599
• SMILES: c1cc(ccc1S(=O)(=O)Nc1cc(nc(n1)C)C)N.[Na]
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)nc(n1)C.[Na]
• InChI: InChI=1S/C12H14N4O2S.Na/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11;/h3-7H,13H2,1-2H3,(H,14,15,16)
• InChIKey: YWXFNHRLIKUAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzene-1-sulfonamide sodium
• IUPAC Traditional name: domian sodium
• Synonyms: 4-Amino-N-(2,6-dimethyl-4-pyimidinyl)benzenesulfonamide Sodium; [N1-(2,6-Dimethyl-4-pyrimidinyl)sulfanilamido]sodium; Sulfisomidine Sodium

Database IDs

• CAS Number: 2462-17-1
• PubChem SID: 164233924
• PubChem CID: 66643389

CALCULATED PROPERTIES

• Acid pKa: 6.123064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9694977
• LogD (pH = 7.4): 0.27636325
• Log P: 0.9113176
• Molar Refractivity: 73.7843 cm^3
• Polarizability: 28.100496 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Crystalline Solid
• Melting Point: 295°C dec.