4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzamide

C26H27FN4O6S — CID 169311218

About 4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzamide

4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzamide (PubChem CID 169311218) has the molecular formula C26H27FN4O6S and a molecular weight of 542.59 g/mol. Its IUPAC name is 4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzamide
• PubChem CID: 169311218
• Molecular Formula: C26H27FN4O6S
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.16
• IUPAC Name: 4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1
• InChI: InChI=1S/C26H27FN4O6S/c1-28-24(33)16-2-4-18(5-3-16)38(36,37)30-10-8-15(9-11-30)19-12-17-14-31(26(35)20(17)13-21(19)27)22-6-7-23(32)29-25(22)34/h2-5,12-13,15,22H,6-11,14H2,1H3,(H,28,33)(H,29,32,34)
• InChIKey: WARGNLNBHHXKIP-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 132.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
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 4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzamide?

The IUPAC name of 4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzamide (CID 169311218) is 4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzamide.

What is the SMILES notation for 4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzamide?

The canonical SMILES for 4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzamide is CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1.

What is the InChIKey of 4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzamide?

The InChIKey is WARGNLNBHHXKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O6S/c1-28-24(33)16-2-4-18(5-3-16)38(36,37)30-10-8-15(9-11-30)19-12-17-14-31(26(35)20(17)13-21(19)27)22-6-7-23(32)29-25(22)34/h2-5,12-13,15,22H,6-11,14H2,1H3,(H,28,33)(H,29,32,34).

What are the key properties of 4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzamide?

4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzamide has a molecular weight of 542.59 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzamide is sourced from PubChem (CID 169311218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).