3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate

C23H24N2O8S2 — CID 150838314

About 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate

3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate (PubChem CID 150838314) has the molecular formula C23H24N2O8S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate
• PubChem CID: 150838314
• Molecular Formula: C23H24N2O8S2
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.10
• IUPAC Name: 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCCS(=O)(=O)c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C23H24N2O8S2/c1-15-6-8-16(9-7-15)35(31,32)33-12-3-13-34(29,30)20-5-2-4-17-18(20)14-25(23(17)28)19-10-11-21(26)24-22(19)27/h2,4-9,19H,3,10-14H2,1H3,(H,24,26,27)
• InChIKey: KNLLCTAWHBSEBD-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 143.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate?

The IUPAC name of 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate (CID 150838314) is 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate.

What is the SMILES notation for 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate?

The canonical SMILES for 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCS(=O)(=O)c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate?

The InChIKey is KNLLCTAWHBSEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O8S2/c1-15-6-8-16(9-7-15)35(31,32)33-12-3-13-34(29,30)20-5-2-4-17-18(20)14-25(23(17)28)19-10-11-21(26)24-22(19)27/h2,4-9,19H,3,10-14H2,1H3,(H,24,26,27).

What are the key properties of 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate?

3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate has a molecular weight of 520.59 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 150838314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).