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

C26H29FN4O5S — CID 169310590

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

N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]methanesulfonamide (PubChem CID 169310590) has the molecular formula C26H29FN4O5S and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]methanesulfonamide
• PubChem CID: 169310590
• Molecular Formula: C26H29FN4O5S
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.18
• IUPAC Name: N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1
• InChI: InChI=1S/C26H29FN4O5S/c1-37(35,36)29-19-4-2-16(3-5-19)14-30-10-8-17(9-11-30)20-12-18-15-31(26(34)21(18)13-22(20)27)23-6-7-24(32)28-25(23)33/h2-5,12-13,17,23,29H,6-11,14-15H2,1H3,(H,28,32,33)
• InChIKey: JJLIZTSEZXURIG-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	2.34
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 N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]methanesulfonamide (CID 169310590) is N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1.

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

The InChIKey is JJLIZTSEZXURIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5S/c1-37(35,36)29-19-4-2-16(3-5-19)14-30-10-8-17(9-11-30)20-12-18-15-31(26(34)21(18)13-22(20)27)23-6-7-24(32)28-25(23)33/h2-5,12-13,17,23,29H,6-11,14-15H2,1H3,(H,28,32,33).

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

N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 528.61 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 169310590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).