3-nitro-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: 193356
• Molecular Formular: C21H20Cl3N5O4S
• Molecular Mass: 544.8386
• Monoisotopic Mass: 543.03015819
• SMILES: n12c([C@@H]3CN(C(=S)NC(NC(=O)c4cc([N+](=O)[O-])ccc4)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)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C21H20Cl3N5O4S/c22-21(23,24)19(25-18(31)13-3-1-4-15(8-13)29(32)33)26-20(34)27-9-12-7-14(11-27)16-5-2-6-17(30)28(16)10-12/h1-6,8,12,14,19H,7,9-11H2,(H,25,31)(H,26,34)
• InChIKey: FVTOEQCNZVBCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-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: 3-nitro-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: 164249266
• PubChem CID: 16398068

CALCULATED PROPERTIES

• Acid pKa: 13.435159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8271437
• LogD (pH = 7.4): 2.8271434
• Log P: 2.8271444
• Molar Refractivity: 138.1394 cm^3
• Polarizability: 50.7629 Å^3
• Polar Surface Area: 110.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds