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

C19H21BrN2O8S — CID 153351708

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

4-[2-[2-(2-bromoethoxy)ethoxy]ethylsulfonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 153351708) has the molecular formula C19H21BrN2O8S and a molecular weight of 517.35 g/mol. Its IUPAC name is 4-[2-[2-(2-bromoethoxy)ethoxy]ethylsulfonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[2-(2-bromoethoxy)ethoxy]ethylsulfonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 153351708
• Molecular Formula: C19H21BrN2O8S
• Molecular Weight: 517.35 g/mol
• Exact Mass: 516.02
• IUPAC Name: 4-[2-[2-(2-bromoethoxy)ethoxy]ethylsulfonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(S(=O)(=O)CCOCCOCCBr)c3C2=O)C(=O)N1
• InChI: InChI=1S/C19H21BrN2O8S/c20-6-7-29-8-9-30-10-11-31(27,28)14-3-1-2-12-16(14)19(26)22(18(12)25)13-4-5-15(23)21-17(13)24/h1-3,13H,4-11H2,(H,21,23,24)
• InChIKey: BPNOSAYYIQRGAI-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 136.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.35
LogP ≤ 5	0.29
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[2-[2-(2-bromoethoxy)ethoxy]ethylsulfonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 153351708) is 4-[2-[2-(2-bromoethoxy)ethoxy]ethylsulfonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[2-[2-(2-bromoethoxy)ethoxy]ethylsulfonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(S(=O)(=O)CCOCCOCCBr)c3C2=O)C(=O)N1.

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

The InChIKey is BPNOSAYYIQRGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O8S/c20-6-7-29-8-9-30-10-11-31(27,28)14-3-1-2-12-16(14)19(26)22(18(12)25)13-4-5-15(23)21-17(13)24/h1-3,13H,4-11H2,(H,21,23,24).

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

4-[2-[2-(2-bromoethoxy)ethoxy]ethylsulfonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 517.35 g/mol, XLogP of 0.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(2-bromoethoxy)ethoxy]ethylsulfonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 153351708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).