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

C25H27N3O7S — CID 166545616

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

5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl 4-methylbenzenesulfonate (PubChem CID 166545616) has the molecular formula C25H27N3O7S and a molecular weight of 513.57 g/mol. Its IUPAC name is 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl 4-methylbenzenesulfonate
• PubChem CID: 166545616
• Molecular Formula: C25H27N3O7S
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.16
• IUPAC Name: 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C25H27N3O7S/c1-16-8-10-17(11-9-16)36(33,34)35-15-4-2-3-14-26-19-7-5-6-18-22(19)25(32)28(24(18)31)20-12-13-21(29)27-23(20)30/h5-11,20,26H,2-4,12-15H2,1H3,(H,27,29,30)
• InChIKey: BJUCXLVKDUDIRF-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 138.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
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 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl 4-methylbenzenesulfonate?

The IUPAC name of 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl 4-methylbenzenesulfonate (CID 166545616) is 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl 4-methylbenzenesulfonate.

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

The canonical SMILES for 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.

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

The InChIKey is BJUCXLVKDUDIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7S/c1-16-8-10-17(11-9-16)36(33,34)35-15-4-2-3-14-26-19-7-5-6-18-22(19)25(32)28(24(18)31)20-12-13-21(29)27-23(20)30/h5-11,20,26H,2-4,12-15H2,1H3,(H,27,29,30).

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

5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl 4-methylbenzenesulfonate has a molecular weight of 513.57 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl 4-methylbenzenesulfonate is sourced from PubChem (CID 166545616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).