4-ethoxy-N-(4-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl}phenyl)benzamide

• ChemBase ID: 194246
• Molecular Formular: C26H27N3O5S
• Molecular Mass: 493.57468
• Monoisotopic Mass: 493.16714198
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1ccc(NC(=O)c2ccc(cc2)OCC)cc1
• Canonical SMILES: CCOc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C26H27N3O5S/c1-2-34-22-10-6-19(7-11-22)26(31)27-21-8-12-23(13-9-21)35(32,33)28-15-18-14-20(17-28)24-4-3-5-25(30)29(24)16-18/h3-13,18,20H,2,14-17H2,1H3,(H,27,31)
• InChIKey: ZGEXQSMFYMZHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-N-(4-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]sulfonyl}phenyl)benzamide
• IUPAC Traditional name: 4-ethoxy-N-{4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ylsulfonyl]phenyl}benzamide

Database IDs

• PubChem SID: 164250156
• PubChem CID: 16398274

CALCULATED PROPERTIES

• Acid pKa: 11.066262
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.230674
• LogD (pH = 7.4): 2.230586
• Log P: 2.230675
• Molar Refractivity: 136.9895 cm^3
• Polarizability: 51.38664 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds