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

• ChemBase ID: 193164
• Molecular Formular: C21H20Cl4N4O2S
• Molecular Mass: 534.2861
• Monoisotopic Mass: 532.00610762
• SMILES: n12c([C@@H]3CN(C(=S)NC(NC(=O)c4c(Cl)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)c1ccccc1Cl
• InChI: InChI=1S/C21H20Cl4N4O2S/c22-15-5-2-1-4-14(15)18(31)26-19(21(23,24)25)27-20(32)28-9-12-8-13(11-28)16-6-3-7-17(30)29(16)10-12/h1-7,12-13,19H,8-11H2,(H,26,31)(H,27,32)/t12-,13+,19?/m0/s1
• InChIKey: WJOWJRIBZLYVDQ-PMJNVIACSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249074
• PubChem CID: 16398020

CALCULATED PROPERTIES

• Acid pKa: 13.290093
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4912043
• LogD (pH = 7.4): 3.4912038
• Log P: 3.4912047
• Molar Refractivity: 135.6195 cm^3
• Polarizability: 50.71825 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