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

C21H20Cl4N4O2S — CID 6575271

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

4-chloro-N-[(1S)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide (PubChem CID 6575271) has the molecular formula C21H20Cl4N4O2S and a molecular weight of 534.30 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(1S)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide
• PubChem CID: 6575271
• Molecular Formula: C21H20Cl4N4O2S
• Molecular Weight: 534.30 g/mol
• Exact Mass: 532.01
• IUPAC Name: 4-chloro-N-[(1S)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide
• SMILES: O=C(N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
• 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)/t12-,14+,19-/m0/s1
• InChIKey: HEXYBRJMLVMRGX-CFZJUORYSA-N
• XLogP: 3.92
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.30
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide?

The IUPAC name of 4-chloro-N-[(1S)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide (CID 6575271) is 4-chloro-N-[(1S)-2,2,2-trichloro-1-[[(1R,9R)-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 4-chloro-N-[(1S)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide?

The canonical SMILES for 4-chloro-N-[(1S)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide is O=C(N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[(1S)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide?

The InChIKey is HEXYBRJMLVMRGX-CFZJUORYSA-N. The full InChI is 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)/t12-,14+,19-/m0/s1.

What are the key properties of 4-chloro-N-[(1S)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide?

4-chloro-N-[(1S)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide has a molecular weight of 534.30 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(1S)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide is sourced from PubChem (CID 6575271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).