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

C22H22N2O8S2 — CID 151394845

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

2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]ethyl 4-methylbenzenesulfonate (PubChem CID 151394845) has the molecular formula C22H22N2O8S2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]ethyl 4-methylbenzenesulfonate
• PubChem CID: 151394845
• Molecular Formula: C22H22N2O8S2
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.08
• IUPAC Name: 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]ethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCS(=O)(=O)c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C22H22N2O8S2/c1-14-5-7-15(8-6-14)34(30,31)32-11-12-33(28,29)19-4-2-3-16-17(19)13-24(22(16)27)18-9-10-20(25)23-21(18)26/h2-8,18H,9-13H2,1H3,(H,23,25,26)
• InChIKey: OVFNMNHVOHKRTD-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 143.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]ethyl 4-methylbenzenesulfonate (CID 151394845) is 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]ethyl 4-methylbenzenesulfonate.

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

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

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

The InChIKey is OVFNMNHVOHKRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O8S2/c1-14-5-7-15(8-6-14)34(30,31)32-11-12-33(28,29)19-4-2-3-16-17(19)13-24(22(16)27)18-9-10-20(25)23-21(18)26/h2-8,18H,9-13H2,1H3,(H,23,25,26).

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

2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]ethyl 4-methylbenzenesulfonate has a molecular weight of 506.56 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 151394845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).