About (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide
(4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 10165708) has the molecular formula C26H26N4O7S
and a molecular weight of 538.58 g/mol. Its IUPAC name is (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide |
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| PubChem CID | 10165708 |
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| Molecular Formula | C26H26N4O7S |
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| Molecular Weight | 538.58 g/mol |
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| Exact Mass | 538.15 |
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| IUPAC Name | (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide |
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| SMILES | CO/N=C1\CC(C(=O)NCC(O)c2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1 |
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| InChI | InChI=1S/C26H26N4O7S/c1-37-28-21-15-24(26(32)27-16-25(31)20-7-11-22(12-8-20)30(33)34)29(17-21)38(35,36)23-13-9-19(10-14-23)18-5-3-2-4-6-18/h2-14,24-25,31H,15-17H2,1H3,(H,27,32)/b28-21+ |
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| InChIKey | QIDARADRWBGLRJ-SGWCAAJKSA-N |
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| XLogP | 2.88 |
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| TPSA | 151.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.58 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 10165708) is (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide is CO/N=C1\CC(C(=O)NCC(O)c2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is QIDARADRWBGLRJ-SGWCAAJKSA-N. The full InChI is InChI=1S/C26H26N4O7S/c1-37-28-21-15-24(26(32)27-16-25(31)20-7-11-22(12-8-20)30(33)34)29(17-21)38(35,36)23-13-9-19(10-14-23)18-5-3-2-4-6-18/h2-14,24-25,31H,15-17H2,1H3,(H,27,32)/b28-21+.
What are the key properties of (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide?
(4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 538.58 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10165708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).