3-[5-fluoro-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H28FN3O5S — CID 169311653

About 3-[5-fluoro-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311653) has the molecular formula C26H28FN3O5S and a molecular weight of 513.59 g/mol. Its IUPAC name is 3-[5-fluoro-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169311653
• Molecular Formula: C26H28FN3O5S
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.17
• IUPAC Name: 3-[5-fluoro-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1ccc(CS(=O)(=O)N2CCC(c3cc(F)cc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
• InChI: InChI=1S/C26H28FN3O5S/c1-16-2-4-17(5-3-16)15-36(34,35)29-10-8-18(9-11-29)20-12-19(27)13-21-22(20)14-30(26(21)33)23-6-7-24(31)28-25(23)32/h2-5,12-13,18,23H,6-11,14-15H2,1H3,(H,28,31,32)
• InChIKey: IZJGVZQPUKQIOD-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	2.60
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-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311653) is 3-[5-fluoro-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1ccc(CS(=O)(=O)N2CCC(c3cc(F)cc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.

What is the InChIKey of 3-[5-fluoro-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IZJGVZQPUKQIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5S/c1-16-2-4-17(5-3-16)15-36(34,35)29-10-8-18(9-11-29)20-12-19(27)13-21-22(20)14-30(26(21)33)23-6-7-24(31)28-25(23)32/h2-5,12-13,18,23H,6-11,14-15H2,1H3,(H,28,31,32).

What are the key properties of 3-[5-fluoro-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 513.59 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).