4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfinyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H25N5O8S — CID 153351547

About 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfinyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfinyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 153351547) has the molecular formula C21H25N5O8S and a molecular weight of 507.53 g/mol. Its IUPAC name is 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfinyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfinyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 153351547
• Molecular Formula: C21H25N5O8S
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.14
• IUPAC Name: 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfinyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [N-]=[N+]=NCCOCCOCCOCCS(=O)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C21H25N5O8S/c22-25-23-6-7-32-8-9-33-10-11-34-12-13-35(31)16-3-1-2-14-18(16)21(30)26(20(14)29)15-4-5-17(27)24-19(15)28/h1-3,15H,4-13H2,(H,24,27,28)
• InChIKey: PDDJYOYPWIEDSS-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 177.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfinyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfinyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 153351547) is 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfinyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfinyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfinyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [N-]=[N+]=NCCOCCOCCOCCS(=O)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfinyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is PDDJYOYPWIEDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O8S/c22-25-23-6-7-32-8-9-33-10-11-34-12-13-35(31)16-3-1-2-14-18(16)21(30)26(20(14)29)15-4-5-17(27)24-19(15)28/h1-3,15H,4-13H2,(H,24,27,28).

What are the key properties of 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfinyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfinyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 507.53 g/mol, XLogP of 0.56, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfinyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 153351547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).