About 1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1-(hydroxyamino)ethyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1-(hydroxyamino)ethyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 174428923) has the molecular formula C26H33FN4O4S
and a molecular weight of 516.64 g/mol. Its IUPAC name is 1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1-(hydroxyamino)ethyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1-(hydroxyamino)ethyl]piperidin-1-yl]-3-phenylprop-2-en-1-one |
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| PubChem CID | 174428923 |
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| Molecular Formula | C26H33FN4O4S |
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| Molecular Weight | 516.64 g/mol |
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| Exact Mass | 516.22 |
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| IUPAC Name | 1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1-(hydroxyamino)ethyl]piperidin-1-yl]-3-phenylprop-2-en-1-one |
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| SMILES | O=C(C=Cc1ccccc1)N1CCC(C(CS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)NO)CC1 |
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| InChI | InChI=1S/C26H33FN4O4S/c27-23-7-9-24(10-8-23)29-16-18-31(19-17-29)36(34,35)20-25(28-33)22-12-14-30(15-13-22)26(32)11-6-21-4-2-1-3-5-21/h1-11,22,25,28,33H,12-20H2 |
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| InChIKey | BACGPRZNUSFMRK-UHFFFAOYSA-N |
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| XLogP | 2.58 |
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| TPSA | 93.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 516.64 |
| LogP ≤ 5 | 2.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', '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 1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1-(hydroxyamino)ethyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1-(hydroxyamino)ethyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 174428923) is 1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1-(hydroxyamino)ethyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1-(hydroxyamino)ethyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1-(hydroxyamino)ethyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is O=C(C=Cc1ccccc1)N1CCC(C(CS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)NO)CC1.
What is the InChIKey of 1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1-(hydroxyamino)ethyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is BACGPRZNUSFMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O4S/c27-23-7-9-24(10-8-23)29-16-18-31(19-17-29)36(34,35)20-25(28-33)22-12-14-30(15-13-22)26(32)11-6-21-4-2-1-3-5-21/h1-11,22,25,28,33H,12-20H2.
What are the key properties of 1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1-(hydroxyamino)ethyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1-(hydroxyamino)ethyl]piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 516.64 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1-(hydroxyamino)ethyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 174428923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).