2-phenyl-N-(2,2,2-trichloro-1-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}ethyl)acetamide

• ChemBase ID: 193477
• Molecular Formular: C22H23Cl3N4O2S
• Molecular Mass: 513.86762
• Monoisotopic Mass: 512.06073004
• SMILES: n12c([C@@H]3CN(C(=S)NC(C(Cl)(Cl)Cl)NC(=O)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC(C(Cl)(Cl)Cl)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C22H23Cl3N4O2S/c23-22(24,25)20(26-18(30)10-14-5-2-1-3-6-14)27-21(32)28-11-15-9-16(13-28)17-7-4-8-19(31)29(17)12-15/h1-8,15-16,20H,9-13H2,(H,26,30)(H,27,32)
• InChIKey: SCCKZWQXJMVFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-N-(2,2,2-trichloro-1-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}ethyl)acetamide
• IUPAC Traditional name: 2-phenyl-N-{2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]ethyl}acetamide

Database IDs

• PubChem SID: 164249387
• PubChem CID: 16398109

CALCULATED PROPERTIES

• Polarizability: 50.815304 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 9.710212
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8673012
• LogD (pH = 7.4): 2.8654466
• Log P: 2.8673255
• Molar Refractivity: 134.8661 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds