3-[5-fluoro-3-oxo-6-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C26H28FN3O5S — CID 169310518

About 3-[5-fluoro-3-oxo-6-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-3-oxo-6-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310518) has the molecular formula C26H28FN3O5S and a molecular weight of 513.59 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-6-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-3-oxo-6-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310518
• Molecular Formula: C26H28FN3O5S
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.17
• IUPAC Name: 3-[5-fluoro-3-oxo-6-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(S(=O)(=O)CCc5ccccc5)CC4)c(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H28FN3O5S/c27-22-15-21-19(16-30(26(21)33)23-6-7-24(31)28-25(23)32)14-20(22)18-8-11-29(12-9-18)36(34,35)13-10-17-4-2-1-3-5-17/h1-5,14-15,18,23H,6-13,16H2,(H,28,31,32)
• InChIKey: WQRSNETWQDGISC-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-oxo-6-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-3-oxo-6-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310518) is 3-[5-fluoro-3-oxo-6-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-3-oxo-6-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-3-oxo-6-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(S(=O)(=O)CCc5ccccc5)CC4)c(F)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[5-fluoro-3-oxo-6-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WQRSNETWQDGISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5S/c27-22-15-21-19(16-30(26(21)33)23-6-7-24(31)28-25(23)32)14-20(22)18-8-11-29(12-9-18)36(34,35)13-10-17-4-2-1-3-5-17/h1-5,14-15,18,23H,6-13,16H2,(H,28,31,32).

What are the key properties of 3-[5-fluoro-3-oxo-6-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-3-oxo-6-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 513.59 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-3-oxo-6-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).