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

C25H26FN3O6S — CID 169310597

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

3-[5-fluoro-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310597) has the molecular formula C25H26FN3O6S and a molecular weight of 515.56 g/mol. Its IUPAC name is 3-[5-fluoro-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310597
• Molecular Formula: C25H26FN3O6S
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.15
• IUPAC Name: 3-[5-fluoro-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1ccc(S(=O)(=O)N2CCC(c3cc(F)cc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
• InChI: InChI=1S/C25H26FN3O6S/c1-35-17-2-4-18(5-3-17)36(33,34)28-10-8-15(9-11-28)19-12-16(26)13-20-21(19)14-29(25(20)32)22-6-7-23(30)27-24(22)31/h2-5,12-13,15,22H,6-11,14H2,1H3,(H,27,30,31)
• InChIKey: QUMMHFGPDZIPCU-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310597) is 3-[5-fluoro-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-fluoro-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc(S(=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-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QUMMHFGPDZIPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O6S/c1-35-17-2-4-18(5-3-17)36(33,34)28-10-8-15(9-11-28)19-12-16(26)13-20-21(19)14-29(25(20)32)22-6-7-23(30)27-24(22)31/h2-5,12-13,15,22H,6-11,14H2,1H3,(H,27,30,31).

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

3-[5-fluoro-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 515.56 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).