(NZ,Z)-4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]-N-({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}imino)benzen-1-imine oxide

• ChemBase ID: 161090
• Molecular Formular: C20H18N6O7S2
• Molecular Mass: 518.52292
• Monoisotopic Mass: 518.06783895
• SMILES: c1(ccc(cc1)/N=[N+](/c1ccc(cc1)S(=O)(=O)Nc1cc(on1)C)\[O-])S(=O)(=O)Nc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)NS(=O)(=O)c1ccc(cc1)/N=[N+](/c1ccc(cc1)S(=O)(=O)Nc1noc(c1)C)\[O-]
• InChI: InChI=1S/C20H18N6O7S2/c1-13-11-19(22-32-13)24-34(28,29)17-7-3-15(4-8-17)21-26(27)16-5-9-18(10-6-16)35(30,31)25-20-12-14(2)33-23-20/h3-12H,1-2H3,(H,22,24)(H,23,25)/b26-21-
• InChIKey: AYMVIVQKFDDNLC-QLYXXIJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (NZ,Z)-4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]-N-({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}imino)benzen-1-imine oxide
• IUPAC Traditional name: (NZ,Z)-4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]-N-({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}imino)benzen-1-imine oxide
• Synonyms: 4,4'-Azoxybis[N-(5-methyl-3-isoxazolyl)-benzenesulfonamide; NSC 665548; 4,4'-Azoxybis[N-(5-methyl-3-isoxazolyl)-benzenesulfonamide

Database IDs

• CAS Number: 119403-03-1
• PubChem SID: 162255225
• PubChem CID: 380145

CALCULATED PROPERTIES

• Acid pKa: 5.4679556
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.8803536
• LogD (pH = 7.4): 0.45889574
• Log P: 2.2026017
• Molar Refractivity: 128.5989 cm^3
• Polarizability: 47.535103 Å^3
• Polar Surface Area: 185.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; THF
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - A965130

By-product in the preparation of sulfamethoxazole metabolite.