About 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]spiro[1H-2-benzofuran-3,4'-piperidine]
1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 54577781) has the molecular formula C23H19ClF3N3O4S
and a molecular weight of 525.94 g/mol. Its IUPAC name is 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]spiro[1H-2-benzofuran-3,4'-piperidine].
Molecular Properties
| Compound Name | 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]spiro[1H-2-benzofuran-3,4'-piperidine] |
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| PubChem CID | 54577781 |
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| Molecular Formula | C23H19ClF3N3O4S |
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| Molecular Weight | 525.94 g/mol |
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| Exact Mass | 525.07 |
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| IUPAC Name | 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]spiro[1H-2-benzofuran-3,4'-piperidine] |
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| SMILES | O=S(=O)(c1ccc(C(F)(F)F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc[n+]1[O-])c1ccccc12 |
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| InChI | InChI=1S/C23H19ClF3N3O4S/c24-16-7-10-30(31)19(13-16)21-17-3-1-2-4-18(17)22(34-21)8-11-29(12-9-22)35(32,33)20-6-5-15(14-28-20)23(25,26)27/h1-7,10,13-14,21H,8-9,11-12H2 |
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| InChIKey | VJAJKRJVJUWJBI-UHFFFAOYSA-N |
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| XLogP | 4.19 |
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| TPSA | 86.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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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 | 525.94 |
| LogP ≤ 5 | 4.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 54577781) is 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]spiro[1H-2-benzofuran-3,4'-piperidine] is O=S(=O)(c1ccc(C(F)(F)F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc[n+]1[O-])c1ccccc12.
What is the InChIKey of 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is VJAJKRJVJUWJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O4S/c24-16-7-10-30(31)19(13-16)21-17-3-1-2-4-18(17)22(34-21)8-11-29(12-9-22)35(32,33)20-6-5-15(14-28-20)23(25,26)27/h1-7,10,13-14,21H,8-9,11-12H2.
What are the key properties of 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 525.94 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 54577781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).