About oxolan-3-yl 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
oxolan-3-yl 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate (PubChem CID 73044179) has the molecular formula C23H33ClN4O7S
and a molecular weight of 545.06 g/mol. Its IUPAC name is oxolan-3-yl 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate.
Molecular Properties
| Compound Name | oxolan-3-yl 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate |
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| PubChem CID | 73044179 |
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| Molecular Formula | C23H33ClN4O7S |
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| Molecular Weight | 545.06 g/mol |
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| Exact Mass | 544.18 |
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| IUPAC Name | oxolan-3-yl 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate |
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| SMILES | Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3CCOC3)CC2)CC1 |
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| InChI | InChI=1S/C23H33ClN4O7S/c1-17-2-3-18(24)14-20(17)26-9-11-28(12-10-26)36(32,33)16-23(21(29)25-31)5-7-27(8-6-23)22(30)35-19-4-13-34-15-19/h2-3,14,19,31H,4-13,15-16H2,1H3,(H,25,29) |
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| InChIKey | ZFRWWTCZOQMURR-UHFFFAOYSA-N |
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| XLogP | 1.61 |
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| TPSA | 128.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.06 |
| LogP ≤ 5 | 1.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', '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 oxolan-3-yl 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The IUPAC name of oxolan-3-yl 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate (CID 73044179) is oxolan-3-yl 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for oxolan-3-yl 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for oxolan-3-yl 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate is Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3CCOC3)CC2)CC1.
What is the InChIKey of oxolan-3-yl 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The InChIKey is ZFRWWTCZOQMURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4O7S/c1-17-2-3-18(24)14-20(17)26-9-11-28(12-10-26)36(32,33)16-23(21(29)25-31)5-7-27(8-6-23)22(30)35-19-4-13-34-15-19/h2-3,14,19,31H,4-13,15-16H2,1H3,(H,25,29).
What are the key properties of oxolan-3-yl 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
oxolan-3-yl 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate has a molecular weight of 545.06 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 73044179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).