{2-carbamoyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl}oxidanesulfonic acid

• ChemBase ID: 176069
• Molecular Formular: C15H12N2O5S
• Molecular Mass: 332.33118
• Monoisotopic Mass: 332.04669249
• SMILES: C1(=Cc2c(N(c3c1cccc3)C(=O)N)cccc2)OS(=O)(=O)O
• Canonical SMILES: NC(=O)N1c2ccccc2C(=Cc2c1cccc2)OS(=O)(=O)O
• InChI: InChI=1S/C15H12N2O5S/c16-15(18)17-12-7-3-1-5-10(12)9-14(22-23(19,20)21)11-6-2-4-8-13(11)17/h1-9H,(H2,16,18)(H,19,20,21)
• InChIKey: XZWZPMSCRUKWML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-carbamoyl-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl}oxidanesulfonic acid
• IUPAC Traditional name: {2-carbamoyl-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl}oxidanesulfonic acid
• Synonyms: 10-(Sulfooxy)-5H-dibenz[b,f]azepine-5-carboxamide; Oxcarbazepine Enol-sulfateDISCONTINUED

Database IDs

• CAS Number: 104746-00-1
• PubChem SID: 164231979
• PubChem CID: 46782646

CALCULATED PROPERTIES

• Acid pKa: -1.8993001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8392246
• LogD (pH = 7.4): -0.8392286
• Log P: 1.5371702
• Molar Refractivity: 83.7721 cm^3
• Polarizability: 32.30057 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O869255

A metabolite of Oxcarbazepine.

REFERENCES

• Schuetz, H., et al.: Xenobiotica, 16, 769 (1986)