About 4-[4-[4-(4-fluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide
4-[4-[4-(4-fluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide (PubChem CID 21068800) has the molecular formula C23H37FN4O6S
and a molecular weight of 516.64 g/mol. Its IUPAC name is 4-[4-[4-(4-fluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide.
Molecular Properties
| Compound Name | 4-[4-[4-(4-fluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide |
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| PubChem CID | 21068800 |
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| Molecular Formula | C23H37FN4O6S |
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| Molecular Weight | 516.64 g/mol |
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| Exact Mass | 516.24 |
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| IUPAC Name | 4-[4-[4-(4-fluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide |
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| SMILES | COCCN1CCC(C(=O)NO)(S(=O)(=O)N2CCN(c3ccc(OCCCCF)cc3)CC2)CC1 |
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| InChI | InChI=1S/C23H37FN4O6S/c1-33-19-17-26-11-8-23(9-12-26,22(29)25-30)35(31,32)28-15-13-27(14-16-28)20-4-6-21(7-5-20)34-18-3-2-10-24/h4-7,30H,2-3,8-19H2,1H3,(H,25,29) |
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| InChIKey | QDUNIMSGPGVSNT-UHFFFAOYSA-N |
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| XLogP | 1.25 |
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| TPSA | 111.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.64 |
| LogP ≤ 5 | 1.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[4-[4-(4-fluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?
The IUPAC name of 4-[4-[4-(4-fluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide (CID 21068800) is 4-[4-[4-(4-fluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-[4-[4-(4-fluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[4-[4-(4-fluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide is COCCN1CCC(C(=O)NO)(S(=O)(=O)N2CCN(c3ccc(OCCCCF)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[4-(4-fluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?
The InChIKey is QDUNIMSGPGVSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37FN4O6S/c1-33-19-17-26-11-8-23(9-12-26,22(29)25-30)35(31,32)28-15-13-27(14-16-28)20-4-6-21(7-5-20)34-18-3-2-10-24/h4-7,30H,2-3,8-19H2,1H3,(H,25,29).
What are the key properties of 4-[4-[4-(4-fluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?
4-[4-[4-(4-fluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide has a molecular weight of 516.64 g/mol, XLogP of 1.25, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-fluorobutoxy)phenyl]piperazin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 21068800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).