About 4-[2-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-oxo-5-(4-phenoxyphenyl)pyrrol-1-yl]ethyl]benzenesulfonamide
4-[2-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-oxo-5-(4-phenoxyphenyl)pyrrol-1-yl]ethyl]benzenesulfonamide (PubChem CID 155811806) has the molecular formula C31H25ClN2O4S
and a molecular weight of 557.07 g/mol. Its IUPAC name is 4-[2-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-oxo-5-(4-phenoxyphenyl)pyrrol-1-yl]ethyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[2-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-oxo-5-(4-phenoxyphenyl)pyrrol-1-yl]ethyl]benzenesulfonamide |
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| PubChem CID | 155811806 |
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| Molecular Formula | C31H25ClN2O4S |
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| Molecular Weight | 557.07 g/mol |
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| Exact Mass | 556.12 |
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| IUPAC Name | 4-[2-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-oxo-5-(4-phenoxyphenyl)pyrrol-1-yl]ethyl]benzenesulfonamide |
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| SMILES | NS(=O)(=O)c1ccc(CCN2C(=O)/C(=C\c3ccc(Cl)cc3)C=C2c2ccc(Oc3ccccc3)cc2)cc1 |
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| InChI | InChI=1S/C31H25ClN2O4S/c32-26-12-6-23(7-13-26)20-25-21-30(24-10-14-28(15-11-24)38-27-4-2-1-3-5-27)34(31(25)35)19-18-22-8-16-29(17-9-22)39(33,36)37/h1-17,20-21H,18-19H2,(H2,33,36,37)/b25-20- |
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| InChIKey | AFQPDQWFJHZNIX-QQTULTPQSA-N |
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| XLogP | 6.29 |
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| TPSA | 89.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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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 | 557.07 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-oxo-5-(4-phenoxyphenyl)pyrrol-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-oxo-5-(4-phenoxyphenyl)pyrrol-1-yl]ethyl]benzenesulfonamide (CID 155811806) is 4-[2-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-oxo-5-(4-phenoxyphenyl)pyrrol-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-oxo-5-(4-phenoxyphenyl)pyrrol-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-oxo-5-(4-phenoxyphenyl)pyrrol-1-yl]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCN2C(=O)/C(=C\c3ccc(Cl)cc3)C=C2c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[2-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-oxo-5-(4-phenoxyphenyl)pyrrol-1-yl]ethyl]benzenesulfonamide?
The InChIKey is AFQPDQWFJHZNIX-QQTULTPQSA-N. The full InChI is InChI=1S/C31H25ClN2O4S/c32-26-12-6-23(7-13-26)20-25-21-30(24-10-14-28(15-11-24)38-27-4-2-1-3-5-27)34(31(25)35)19-18-22-8-16-29(17-9-22)39(33,36)37/h1-17,20-21H,18-19H2,(H2,33,36,37)/b25-20-.
What are the key properties of 4-[2-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-oxo-5-(4-phenoxyphenyl)pyrrol-1-yl]ethyl]benzenesulfonamide?
4-[2-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-oxo-5-(4-phenoxyphenyl)pyrrol-1-yl]ethyl]benzenesulfonamide has a molecular weight of 557.07 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3Z)-3-[(4-chlorophenyl)methylidene]-2-oxo-5-(4-phenoxyphenyl)pyrrol-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 155811806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).