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

• ChemBase ID: 193347
• Molecular Formular: C22H23Cl3N4O2S
• Molecular Mass: 513.86762
• Monoisotopic Mass: 512.06073004
• SMILES: n12c([C@@H]3CN(C(=S)NC(NC(=O)c4c(C)cccc4)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(C(Cl)(Cl)Cl)NC(=O)c1ccccc1C
• InChI: InChI=1S/C22H23Cl3N4O2S/c1-13-5-2-3-6-16(13)19(31)26-20(22(23,24)25)27-21(32)28-10-14-9-15(12-28)17-7-4-8-18(30)29(17)11-14/h2-8,14-15,20H,9-12H2,1H3,(H,26,31)(H,27,32)/t14?,15-,20?/m0/s1
• InChIKey: HRQHMEOMFFUNQM-CHWWFWEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249257
• PubChem CID: 16398065

CALCULATED PROPERTIES

• Acid pKa: 13.704086
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.400581
• LogD (pH = 7.4): 3.400581
• Log P: 3.4005816
• Molar Refractivity: 135.8559 cm^3
• Polarizability: 50.53391 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds