About [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (PubChem CID 118273470) has the molecular formula C24H23F3N4O6S2
and a molecular weight of 584.60 g/mol. Its IUPAC name is [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.
Molecular Properties
| Compound Name | [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone |
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| PubChem CID | 118273470 |
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| Molecular Formula | C24H23F3N4O6S2 |
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| Molecular Weight | 584.60 g/mol |
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| Exact Mass | 584.10 |
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| IUPAC Name | [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone |
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| SMILES | O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(S(=O)(=O)C2CCS(=O)(=O)C2)CC1 |
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| InChI | InChI=1S/C24H23F3N4O6S2/c25-24(26,27)17-2-6-22(28-14-17)37-18-3-5-20-16(13-18)1-4-21(29-20)23(32)30-8-10-31(11-9-30)39(35,36)19-7-12-38(33,34)15-19/h1-6,13-14,19H,7-12,15H2 |
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| InChIKey | SGACUUBXKRMXAL-UHFFFAOYSA-N |
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| XLogP | 2.72 |
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| TPSA | 126.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 584.60 |
| LogP ≤ 5 | 2.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The IUPAC name of [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (CID 118273470) is [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.
What is the SMILES notation for [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The canonical SMILES for [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(S(=O)(=O)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The InChIKey is SGACUUBXKRMXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O6S2/c25-24(26,27)17-2-6-22(28-14-17)37-18-3-5-20-16(13-18)1-4-21(29-20)23(32)30-8-10-31(11-9-30)39(35,36)19-7-12-38(33,34)15-19/h1-6,13-14,19H,7-12,15H2.
What are the key properties of [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone has a molecular weight of 584.60 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118273470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).