About (Z)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide
(Z)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 135461333) has the molecular formula C22H16ClF3N4O4S
and a molecular weight of 524.91 g/mol. Its IUPAC name is (Z)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide.
Molecular Properties
| Compound Name | (Z)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide |
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| PubChem CID | 135461333 |
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| Molecular Formula | C22H16ClF3N4O4S |
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| Molecular Weight | 524.91 g/mol |
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| Exact Mass | 524.05 |
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| IUPAC Name | (Z)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide |
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| SMILES | NS(=O)(=O)c1ccc(NC(=O)C(/N=N/c2ccc(Cl)c(C(F)(F)F)c2)=C(/O)c2ccccc2)cc1 |
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| InChI | InChI=1S/C22H16ClF3N4O4S/c23-18-11-8-15(12-17(18)22(24,25)26)29-30-19(20(31)13-4-2-1-3-5-13)21(32)28-14-6-9-16(10-7-14)35(27,33)34/h1-12,31H,(H,28,32)(H2,27,33,34)/b20-19-,30-29+ |
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| InChIKey | AMMCQRSBSDHUQY-ZYQOYXIASA-N |
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| XLogP | 5.66 |
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| TPSA | 134.21 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.91 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide (CID 135461333) is (Z)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide is NS(=O)(=O)c1ccc(NC(=O)C(/N=N/c2ccc(Cl)c(C(F)(F)F)c2)=C(/O)c2ccccc2)cc1.
What is the InChIKey of (Z)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is AMMCQRSBSDHUQY-ZYQOYXIASA-N. The full InChI is InChI=1S/C22H16ClF3N4O4S/c23-18-11-8-15(12-17(18)22(24,25)26)29-30-19(20(31)13-4-2-1-3-5-13)21(32)28-14-6-9-16(10-7-14)35(27,33)34/h1-12,31H,(H,28,32)(H2,27,33,34)/b20-19-,30-29+.
What are the key properties of (Z)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide?
(Z)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 524.91 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 135461333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).