4-chloro-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)benzamide

• ChemBase ID: 193386
• Molecular Formular: C21H20Cl4N4O2S
• Molecular Mass: 534.2861
• Monoisotopic Mass: 532.00610762
• SMILES: n12c([C@@H]3CN(C(=S)NC(NC(=O)c4ccc(cc4)Cl)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc(cc1)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H20Cl4N4O2S/c22-15-6-4-13(5-7-15)18(31)26-19(21(23,24)25)27-20(32)28-9-12-8-14(11-28)16-2-1-3-17(30)29(16)10-12/h1-7,12,14,19H,8-11H2,(H,26,31)(H,27,32)
• InChIKey: HEXYBRJMLVMRGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-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)benzamide
• IUPAC Traditional name: 4-chloro-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}benzamide

Database IDs

• PubChem SID: 164249296
• PubChem CID: 16398079

CALCULATED PROPERTIES

• Acid pKa: 13.665193
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4912043
• LogD (pH = 7.4): 3.491204
• Log P: 3.4912047
• Molar Refractivity: 135.6195 cm^3
• Polarizability: 50.70494 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