(9S)-11-[1-(benzenesulfonyl)piperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 220497
• Molecular Formular: C23H27N3O4S
• Molecular Mass: 441.54318
• Monoisotopic Mass: 441.17222736
• SMILES: S(=O)(=O)(N1CCC(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)CC1)c1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C23H27N3O4S/c27-22-8-4-7-21-19-13-17(15-26(21)22)14-24(16-19)23(28)18-9-11-25(12-10-18)31(29,30)20-5-2-1-3-6-20/h1-8,17-19H,9-16H2
• InChIKey: MQPFAAHFXWNQNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276407
• PubChem CID: 42648611

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.65316063
• LogD (pH = 7.4): 0.65317357
• Log P: 0.65317374
• Molar Refractivity: 120.2417 cm^3
• Polarizability: 45.955265 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds