About 4-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
4-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 118118500) has the molecular formula C32H33FN4O5S
and a molecular weight of 604.70 g/mol. Its IUPAC name is 4-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
Molecular Properties
| Compound Name | 4-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one |
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| PubChem CID | 118118500 |
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| Molecular Formula | C32H33FN4O5S |
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| Molecular Weight | 604.70 g/mol |
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| Exact Mass | 604.22 |
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| IUPAC Name | 4-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one |
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| SMILES | C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1 |
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| InChI | InChI=1S/C32H33FN4O5S/c1-22-5-14-29(31(38)34-22)37-20-28-27(32(37)39)3-2-4-30(28)42-21-24-8-6-23(7-9-24)19-35-15-17-36(18-16-35)43(40,41)26-12-10-25(33)11-13-26/h2-4,6-13,29H,1,5,14-21H2,(H,34,38) |
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| InChIKey | OZYHHHWEPQNHRL-UHFFFAOYSA-N |
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| XLogP | 3.66 |
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| TPSA | 99.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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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 | 604.70 |
| LogP ≤ 5 | 3.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 118118500) is 4-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is OZYHHHWEPQNHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O5S/c1-22-5-14-29(31(38)34-22)37-20-28-27(32(37)39)3-2-4-30(28)42-21-24-8-6-23(7-9-24)19-35-15-17-36(18-16-35)43(40,41)26-12-10-25(33)11-13-26/h2-4,6-13,29H,1,5,14-21H2,(H,34,38).
What are the key properties of 4-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
4-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 604.70 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 118118500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).