(9S)-6-oxo-N-(4-sulfamoylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 201315
• Molecular Formular: C18H20N4O3S2
• Molecular Mass: 404.5064
• Monoisotopic Mass: 404.09768252
• SMILES: n12c(C3CN(C(=S)Nc4ccc(S(=O)(=O)N)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H20N4O3S2/c19-27(24,25)15-6-4-14(5-7-15)20-18(26)21-9-12-8-13(11-21)16-2-1-3-17(23)22(16)10-12/h1-7,12-13H,8-11H2,(H,20,26)(H2,19,24,25)
• InChIKey: JFDPGJPZAJUCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-6-oxo-N-(4-sulfamoylphenyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC Traditional name: (9S)-6-oxo-N-(4-sulfamoylphenyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

Database IDs

• PubChem SID: 164257225
• PubChem CID: 42648588

CALCULATED PROPERTIES

• Acid pKa: 9.239748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7336133
• LogD (pH = 7.4): 0.72779864
• Log P: 0.733688
• Molar Refractivity: 111.7748 cm^3
• Polarizability: 41.960026 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds