About 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-(4-morpholin-4-ylphenyl)piperidine-2,4-dione
3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-(4-morpholin-4-ylphenyl)piperidine-2,4-dione (PubChem CID 118384469) has the molecular formula C32H28ClFN4O3S
and a molecular weight of 603.12 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-(4-morpholin-4-ylphenyl)piperidine-2,4-dione.
Molecular Properties
| Compound Name | 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-(4-morpholin-4-ylphenyl)piperidine-2,4-dione |
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| PubChem CID | 118384469 |
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| Molecular Formula | C32H28ClFN4O3S |
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| Molecular Weight | 603.12 g/mol |
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| Exact Mass | 602.16 |
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| IUPAC Name | 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-(4-morpholin-4-ylphenyl)piperidine-2,4-dione |
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| SMILES | O=C1CC(c2ccc(N3CCOCC3)cc2)(c2cccc(Nc3ccc(F)cc3)n2)NC(=O)C1Sc1ccccc1Cl |
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| InChI | InChI=1S/C32H28ClFN4O3S/c33-25-4-1-2-5-27(25)42-30-26(39)20-32(37-31(30)40,21-8-14-24(15-9-21)38-16-18-41-19-17-38)28-6-3-7-29(36-28)35-23-12-10-22(34)11-13-23/h1-15,30H,16-20H2,(H,35,36)(H,37,40) |
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| InChIKey | WEKSEWVAKWVABE-UHFFFAOYSA-N |
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| XLogP | 5.95 |
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| TPSA | 83.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.12 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-(4-morpholin-4-ylphenyl)piperidine-2,4-dione?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-(4-morpholin-4-ylphenyl)piperidine-2,4-dione (CID 118384469) is 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-(4-morpholin-4-ylphenyl)piperidine-2,4-dione.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-(4-morpholin-4-ylphenyl)piperidine-2,4-dione?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-(4-morpholin-4-ylphenyl)piperidine-2,4-dione is O=C1CC(c2ccc(N3CCOCC3)cc2)(c2cccc(Nc3ccc(F)cc3)n2)NC(=O)C1Sc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-(4-morpholin-4-ylphenyl)piperidine-2,4-dione?
The InChIKey is WEKSEWVAKWVABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN4O3S/c33-25-4-1-2-5-27(25)42-30-26(39)20-32(37-31(30)40,21-8-14-24(15-9-21)38-16-18-41-19-17-38)28-6-3-7-29(36-28)35-23-12-10-22(34)11-13-23/h1-15,30H,16-20H2,(H,35,36)(H,37,40).
What are the key properties of 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-(4-morpholin-4-ylphenyl)piperidine-2,4-dione?
3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-(4-morpholin-4-ylphenyl)piperidine-2,4-dione has a molecular weight of 603.12 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-(4-morpholin-4-ylphenyl)piperidine-2,4-dione is sourced from PubChem (CID 118384469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).