About 3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 67333504) has the molecular formula C31H31FN4O6S
and a molecular weight of 606.68 g/mol. Its IUPAC name is 3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
Molecular Properties
| Compound Name | 3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione |
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| PubChem CID | 67333504 |
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| Molecular Formula | C31H31FN4O6S |
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| Molecular Weight | 606.68 g/mol |
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| Exact Mass | 606.19 |
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| IUPAC Name | 3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione |
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| SMILES | O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1 |
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| InChI | InChI=1S/C31H31FN4O6S/c32-23-8-10-24(11-9-23)43(40,41)35-16-14-34(15-17-35)18-21-4-6-22(7-5-21)20-42-28-3-1-2-25-26(28)19-36(31(25)39)27-12-13-29(37)33-30(27)38/h1-11,27H,12-20H2,(H,33,37,38) |
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| InChIKey | MGDBNANBMQTHBS-UHFFFAOYSA-N |
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| XLogP | 2.67 |
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| TPSA | 116.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 606.68 |
| LogP ≤ 5 | 2.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 67333504) is 3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MGDBNANBMQTHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O6S/c32-23-8-10-24(11-9-23)43(40,41)35-16-14-34(15-17-35)18-21-4-6-22(7-5-21)20-42-28-3-1-2-25-26(28)19-36(31(25)39)27-12-13-29(37)33-30(27)38/h1-11,27H,12-20H2,(H,33,37,38).
What are the key properties of 3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 606.68 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 67333504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).