(1R,9R)-11-(4-methylbenzenesulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 189728
• Molecular Formular: C18H20N2O3S
• Molecular Mass: 344.428
• Monoisotopic Mass: 344.11946351
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H20N2O3S/c1-13-5-7-16(8-6-13)24(22,23)19-10-14-9-15(12-19)17-3-2-4-18(21)20(17)11-14/h2-8,14-15H,9-12H2,1H3
• InChIKey: IEMDPPNEUUFQGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-(4-methylbenzenesulfonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9R)-11-(4-methylbenzenesulfonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164245638
• PubChem CID: 904908

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4530749
• LogD (pH = 7.4): 1.4530749
• Log P: 1.4530749
• Molar Refractivity: 95.2854 cm^3
• Polarizability: 36.172768 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds