2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate

C25H26N2O8S — CID 171566923

About 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate

2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 171566923) has the molecular formula C25H26N2O8S and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 171566923
• Molecular Formula: C25H26N2O8S
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.14
• IUPAC Name: 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCOCCCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C25H26N2O8S/c1-16-4-7-18(8-5-16)36(32,33)35-14-13-34-12-2-3-17-6-9-19-20(15-17)25(31)27(24(19)30)21-10-11-22(28)26-23(21)29/h4-9,15,21H,2-3,10-14H2,1H3,(H,26,28,29)
• InChIKey: VAXGQMMFTZAJNR-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 136.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	1.75
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 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate (CID 171566923) is 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is VAXGQMMFTZAJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O8S/c1-16-4-7-18(8-5-16)36(32,33)35-14-13-34-12-2-3-17-6-9-19-20(15-17)25(31)27(24(19)30)21-10-11-22(28)26-23(21)29/h4-9,15,21H,2-3,10-14H2,1H3,(H,26,28,29).

What are the key properties of 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate?

2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 514.56 g/mol, XLogP of 1.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 171566923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).