About 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide
4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide (PubChem CID 87158947) has the molecular formula C18H24F2N4O5S
and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide.
Molecular Properties
| Compound Name | 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide |
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| PubChem CID | 87158947 |
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| Molecular Formula | C18H24F2N4O5S |
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| Molecular Weight | 446.48 g/mol |
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| Exact Mass | 446.14 |
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| IUPAC Name | 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide |
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| SMILES | CS(=O)(=O)c1cc(F)c(O[C@H]2CCCN(C3CCN(/C(N)=N/O)CC3)C2=O)cc1F |
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| InChI | InChI=1S/C18H24F2N4O5S/c1-30(27,28)16-10-12(19)15(9-13(16)20)29-14-3-2-6-24(17(14)25)11-4-7-23(8-5-11)18(21)22-26/h9-11,14,26H,2-8H2,1H3,(H2,21,22)/t14-/m0/s1 |
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| InChIKey | MSFUEDCIZIHYKH-AWEZNQCLSA-N |
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| XLogP | 0.91 |
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| TPSA | 125.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 446.48 |
| LogP ≤ 5 | 0.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide?
The IUPAC name of 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide (CID 87158947) is 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide.
What is the SMILES notation for 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide?
The canonical SMILES for 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide is CS(=O)(=O)c1cc(F)c(O[C@H]2CCCN(C3CCN(/C(N)=N/O)CC3)C2=O)cc1F.
What is the InChIKey of 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide?
The InChIKey is MSFUEDCIZIHYKH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24F2N4O5S/c1-30(27,28)16-10-12(19)15(9-13(16)20)29-14-3-2-6-24(17(14)25)11-4-7-23(8-5-11)18(21)22-26/h9-11,14,26H,2-8H2,1H3,(H2,21,22)/t14-/m0/s1.
What are the key properties of 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide?
4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide has a molecular weight of 446.48 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-2-oxopiperidin-1-yl]-N'-hydroxypiperidine-1-carboximidamide is sourced from PubChem (CID 87158947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).