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

• ChemBase ID: 219894
• Molecular Formular: C24H29N3O5S
• Molecular Mass: 471.56916
• Monoisotopic Mass: 471.18279204
• SMILES: S(=O)(=O)(N1CCC(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H29N3O5S/c1-32-20-5-7-21(8-6-20)33(30,31)26-11-9-18(10-12-26)24(29)25-14-17-13-19(16-25)22-3-2-4-23(28)27(22)15-17/h2-8,17-19H,9-16H2,1H3
• InChIKey: XEKATZAZTWTYBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275804
• PubChem CID: 42648605

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.49548936
• LogD (pH = 7.4): 0.49550232
• Log P: 0.49550247
• Molar Refractivity: 126.7049 cm^3
• Polarizability: 48.49202 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds