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

C21H20Cl3N5O4S — CID 154808626

About 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

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 (PubChem CID 154808626) has the molecular formula C21H20Cl3N5O4S and a molecular weight of 544.85 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 154808626
• Molecular Formula: C21H20Cl3N5O4S
• Molecular Weight: 544.85 g/mol
• Exact Mass: 543.03
• IUPAC Name: 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
• SMILES: O=C(NC(NC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1
• 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)/t12-,14+,19?/m1/s1
• InChIKey: FVTOEQCNZVBCID-NDAWMTOCSA-N
• XLogP: 3.18
• TPSA: 109.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.85
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 154808626) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(NC(NC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 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?

The InChIKey is FVTOEQCNZVBCID-NDAWMTOCSA-N. The full InChI is 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)/t12-,14+,19?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 544.85 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 154808626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).