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

• ChemBase ID: 194237
• Molecular Formular: C25H25N3O4S
• Molecular Mass: 463.5487
• Monoisotopic Mass: 463.1565773
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1ccc(NC(=O)c2cc(ccc2)C)cc1
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H25N3O4S/c1-17-4-2-5-19(12-17)25(30)26-21-8-10-22(11-9-21)33(31,32)27-14-18-13-20(16-27)23-6-3-7-24(29)28(23)15-18/h2-12,18,20H,13-16H2,1H3,(H,26,30)
• InChIKey: YBBQNWRHBKOWAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(4-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]sulfonyl}phenyl)benzamide
• IUPAC Traditional name: 3-methyl-N-{4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ylsulfonyl]phenyl}benzamide

Database IDs

• PubChem SID: 164250147
• PubChem CID: 16398272

CALCULATED PROPERTIES

• Acid pKa: 10.917076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.544958
• LogD (pH = 7.4): 2.5448344
• Log P: 2.5449598
• Molar Refractivity: 130.8189 cm^3
• Polarizability: 48.78002 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds