N-hydroxy-4-[[(1S)-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]carbamoyl]benzeneamine oxide

C21H22Cl3N5O4S — CID 163139675

About N-hydroxy-4-[[(1S)-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]carbamoyl]benzeneamine oxide

N-hydroxy-4-[[(1S)-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]carbamoyl]benzeneamine oxide (PubChem CID 163139675) has the molecular formula C21H22Cl3N5O4S and a molecular weight of 546.86 g/mol. Its IUPAC name is N-hydroxy-4-[[(1S)-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]carbamoyl]benzeneamine oxide.

Molecular Properties

• Compound Name: N-hydroxy-4-[[(1S)-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]carbamoyl]benzeneamine oxide
• PubChem CID: 163139675
• Molecular Formula: C21H22Cl3N5O4S
• Molecular Weight: 546.86 g/mol
• Exact Mass: 545.05
• IUPAC Name: N-hydroxy-4-[[(1S)-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]carbamoyl]benzeneamine oxide
• SMILES: O=C(N[C@@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc([NH+]([O-])O)cc1
• InChI: InChI=1S/C21H22Cl3N5O4S/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/h1-7,12,14,19,29,32H,8-11H2,(H,25,31)(H,26,34)/t12-,14-,19+/m1/s1
• InChIKey: JHXXMFIZIXOCRC-TVZGQMOCSA-N
• XLogP: 1.67
• TPSA: 114.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.86
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[(1S)-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]carbamoyl]benzeneamine oxide?

The IUPAC name of N-hydroxy-4-[[(1S)-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]carbamoyl]benzeneamine oxide (CID 163139675) is N-hydroxy-4-[[(1S)-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]carbamoyl]benzeneamine oxide.

What is the SMILES notation for N-hydroxy-4-[[(1S)-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]carbamoyl]benzeneamine oxide?

The canonical SMILES for N-hydroxy-4-[[(1S)-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]carbamoyl]benzeneamine oxide is O=C(N[C@@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc([NH+]([O-])O)cc1.

What is the InChIKey of N-hydroxy-4-[[(1S)-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]carbamoyl]benzeneamine oxide?

The InChIKey is JHXXMFIZIXOCRC-TVZGQMOCSA-N. The full InChI is InChI=1S/C21H22Cl3N5O4S/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/h1-7,12,14,19,29,32H,8-11H2,(H,25,31)(H,26,34)/t12-,14-,19+/m1/s1.

What are the key properties of N-hydroxy-4-[[(1S)-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]carbamoyl]benzeneamine oxide?

N-hydroxy-4-[[(1S)-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]carbamoyl]benzeneamine oxide has a molecular weight of 546.86 g/mol, XLogP of 1.67, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[[(1S)-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]carbamoyl]benzeneamine oxide is sourced from PubChem (CID 163139675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).