4-nitro-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: 193380
• Molecular Formular: C21H20Cl3N5O4S
• Molecular Mass: 544.8386
• Monoisotopic Mass: 543.03015819
• SMILES: n12c([C@@H]3CN(C(=S)NC(NC(=O)c4ccc([N+](=O)[O-])cc4)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)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C21H20Cl3N5O4S/c22-21(23,24)19(25-18(31)13-4-6-15(7-5-13)29(32)33)26-20(34)27-9-12-8-14(11-27)16-2-1-3-17(30)28(16)10-12/h1-7,12,14,19H,8-11H2,(H,25,31)(H,26,34)/t12-,14+,19?/m0/s1
• InChIKey: JZJULXMEXPMZDE-OSHZWXCDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-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: 4-nitro-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: 164249290
• PubChem CID: 16398078

CALCULATED PROPERTIES

• Acid pKa: 13.425865
• 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: 50.76319 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