2-[(sulfoamino)carbonyl]-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one

• ChemBase ID: 176072
• Molecular Formular: C15H12N2O5S
• Molecular Mass: 332.33118
• Monoisotopic Mass: 332.04669249
• SMILES: c12c(cccc1)N(c1c(cccc1)CC2=O)C(=O)NS(=O)(=O)O
• Canonical SMILES: O=C1Cc2ccccc2N(c2c1cccc2)C(=O)NS(=O)(=O)O
• InChI: InChI=1S/C15H12N2O5S/c18-14-9-10-5-1-3-7-12(10)17(15(19)16-23(20,21)22)13-8-4-2-6-11(13)14/h1-8H,9H2,(H,16,19)(H,20,21,22)
• InChIKey: FAUUBMUNUJEFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(sulfoamino)carbonyl]-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
• IUPAC Traditional name: 2-[(sulfoamino)carbonyl]-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
• Synonyms: N-[(10,11-Dihydro-10-oxo-5H-dibenz[b,f]azepin-5-yl)carbonyl]sulfamic Acid; Oxcarbazepine N-Sulfate

Database IDs

• CAS Number: 1159977-54-4
• PubChem SID: 164231982
• PubChem CID: 46782649

CALCULATED PROPERTIES

• Acid pKa: -1.4353583
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9598832
• LogD (pH = 7.4): -1.2508814
• Log P: 1.4206454
• Molar Refractivity: 81.9641 cm^3
• Polarizability: 31.96592 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O869270

Oxcarbazepine related intermediate.