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: 192953
• Molecular Formular: C21H21Cl3N4O2S
• Molecular Mass: 499.84104
• Monoisotopic Mass: 498.04507997
• SMILES: n12c([C@@H]3CN(C(=S)NC(NC(=O)c4ccccc4)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)c1ccccc1
• InChI: InChI=1S/C21H21Cl3N4O2S/c22-21(23,24)19(25-18(30)14-5-2-1-3-6-14)26-20(31)27-10-13-9-15(12-27)16-7-4-8-17(29)28(16)11-13/h1-8,13,15,19H,9-12H2,(H,25,30)(H,26,31)/t13?,15-,19?/m0/s1
• InChIKey: IUEMKRDNTIHXTN-BTUGKURYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 164248863
• PubChem CID: 16397964

CALCULATED PROPERTIES

• Acid pKa: 13.687998
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8871596
• LogD (pH = 7.4): 2.8871593
• Log P: 2.88716
• Molar Refractivity: 130.8147 cm^3
• Polarizability: 48.776302 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds