[4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

C24H20N2O8S2 — CID 23914869

About [4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

[4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 23914869) has the molecular formula C24H20N2O8S2 and a molecular weight of 528.56 g/mol. Its IUPAC name is [4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
• PubChem CID: 23914869
• Molecular Formula: C24H20N2O8S2
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.07
• IUPAC Name: [4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cccs3)C2=O)cc1
• InChI: InChI=1S/C24H20N2O8S2/c1-15(27)34-18-7-5-17(6-8-18)26-22(28)12-19(24(26)29)25(36(30,31)23-3-2-10-35-23)13-16-4-9-20-21(11-16)33-14-32-20/h2-11,19H,12-14H2,1H3
• InChIKey: DXXJLADANGUZCZ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 119.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?

The IUPAC name of [4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (CID 23914869) is [4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

What is the SMILES notation for [4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?

The canonical SMILES for [4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cccs3)C2=O)cc1.

What is the InChIKey of [4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?

The InChIKey is DXXJLADANGUZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O8S2/c1-15(27)34-18-7-5-17(6-8-18)26-22(28)12-19(24(26)29)25(36(30,31)23-3-2-10-35-23)13-16-4-9-20-21(11-16)33-14-32-20/h2-11,19H,12-14H2,1H3.

What are the key properties of [4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?

[4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 528.56 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 23914869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).