About [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] dihydrogen phosphate
[1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] dihydrogen phosphate (PubChem CID 122594557) has the molecular formula C20H19BrClFN3O6PS
and a molecular weight of 594.78 g/mol. Its IUPAC name is [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] dihydrogen phosphate.
Molecular Properties
| Compound Name | [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] dihydrogen phosphate |
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| PubChem CID | 122594557 |
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| Molecular Formula | C20H19BrClFN3O6PS |
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| Molecular Weight | 594.78 g/mol |
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| Exact Mass | 592.96 |
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| IUPAC Name | [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] dihydrogen phosphate |
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| SMILES | O=P(O)(O)OC1CCN(S(=O)(=O)c2cc(-c3ncc(-c4ccc(F)c(Br)c4)[nH]3)ccc2Cl)CC1 |
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| InChI | InChI=1S/C20H19BrClFN3O6PS/c21-15-9-12(2-4-17(15)23)18-11-24-20(25-18)13-1-3-16(22)19(10-13)34(30,31)26-7-5-14(6-8-26)32-33(27,28)29/h1-4,9-11,14H,5-8H2,(H,24,25)(H2,27,28,29) |
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| InChIKey | NMONULNASMLLNS-UHFFFAOYSA-N |
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| XLogP | 4.56 |
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| TPSA | 132.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 594.78 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] dihydrogen phosphate?
The IUPAC name of [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] dihydrogen phosphate (CID 122594557) is [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] dihydrogen phosphate.
What is the SMILES notation for [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] dihydrogen phosphate?
The canonical SMILES for [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] dihydrogen phosphate is O=P(O)(O)OC1CCN(S(=O)(=O)c2cc(-c3ncc(-c4ccc(F)c(Br)c4)[nH]3)ccc2Cl)CC1.
What is the InChIKey of [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] dihydrogen phosphate?
The InChIKey is NMONULNASMLLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClFN3O6PS/c21-15-9-12(2-4-17(15)23)18-11-24-20(25-18)13-1-3-16(22)19(10-13)34(30,31)26-7-5-14(6-8-26)32-33(27,28)29/h1-4,9-11,14H,5-8H2,(H,24,25)(H2,27,28,29).
What are the key properties of [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] dihydrogen phosphate?
[1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] dihydrogen phosphate has a molecular weight of 594.78 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] dihydrogen phosphate is sourced from PubChem (CID 122594557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).