About N-hydroxy-4-[4-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyloxane-4-carboxamide
N-hydroxy-4-[4-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 46891583) has the molecular formula C30H40N4O6S
and a molecular weight of 584.74 g/mol. Its IUPAC name is N-hydroxy-4-[4-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyloxane-4-carboxamide.
Molecular Properties
| Compound Name | N-hydroxy-4-[4-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyloxane-4-carboxamide |
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| PubChem CID | 46891583 |
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| Molecular Formula | C30H40N4O6S |
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| Molecular Weight | 584.74 g/mol |
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| Exact Mass | 584.27 |
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| IUPAC Name | N-hydroxy-4-[4-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyloxane-4-carboxamide |
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| SMILES | O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(CCc2ccccc2)CC1 |
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| InChI | InChI=1S/C30H40N4O6S/c35-28(34-20-18-32(19-21-34)15-10-24-4-2-1-3-5-24)25-11-16-33(17-12-25)26-6-8-27(9-7-26)41(38,39)30(29(36)31-37)13-22-40-23-14-30/h1-9,25,37H,10-23H2,(H,31,36) |
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| InChIKey | QJQSFVGRKOULTN-UHFFFAOYSA-N |
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| XLogP | 2.12 |
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| TPSA | 119.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 584.74 |
| LogP ≤ 5 | 2.12 |
| 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 N-hydroxy-4-[4-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[4-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyloxane-4-carboxamide (CID 46891583) is N-hydroxy-4-[4-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[4-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[4-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyloxane-4-carboxamide is O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of N-hydroxy-4-[4-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is QJQSFVGRKOULTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6S/c35-28(34-20-18-32(19-21-34)15-10-24-4-2-1-3-5-24)25-11-16-33(17-12-25)26-6-8-27(9-7-26)41(38,39)30(29(36)31-37)13-22-40-23-14-30/h1-9,25,37H,10-23H2,(H,31,36).
What are the key properties of N-hydroxy-4-[4-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyloxane-4-carboxamide?
N-hydroxy-4-[4-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 584.74 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 46891583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).