About [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate (PubChem CID 4831322) has the molecular formula C23H16ClF4N3O7S
and a molecular weight of 589.91 g/mol. Its IUPAC name is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate.
Molecular Properties
| Compound Name | [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate |
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| PubChem CID | 4831322 |
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| Molecular Formula | C23H16ClF4N3O7S |
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| Molecular Weight | 589.91 g/mol |
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| Exact Mass | 589.03 |
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| IUPAC Name | [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate |
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| SMILES | CC(OC(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F |
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| InChI | InChI=1S/C23H16ClF4N3O7S/c1-12(21(32)29-19-9-6-13(31(34)35)10-16(19)23(26,27)28)38-22(33)15-11-14(7-8-17(15)24)39(36,37)30-20-5-3-2-4-18(20)25/h2-12,30H,1H3,(H,29,32) |
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| InChIKey | GJHRPFWEXAZYED-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 144.71 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 589.91 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate?
The IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate (CID 4831322) is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate is CC(OC(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate?
The InChIKey is GJHRPFWEXAZYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N3O7S/c1-12(21(32)29-19-9-6-13(31(34)35)10-16(19)23(26,27)28)38-22(33)15-11-14(7-8-17(15)24)39(36,37)30-20-5-3-2-4-18(20)25/h2-12,30H,1H3,(H,29,32).
What are the key properties of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate?
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 589.91 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 4831322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).