4-[[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid

C24H25N3O8S — CID 3121059

About 4-[[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid

4-[[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 3121059) has the molecular formula C24H25N3O8S and a molecular weight of 515.54 g/mol. Its IUPAC name is 4-[[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 4-[[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
• PubChem CID: 3121059
• Molecular Formula: C24H25N3O8S
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.14
• IUPAC Name: 4-[[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
• SMILES: CCOc1cccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(=O)C=CC(=O)O)C2=O)c1
• InChI: InChI=1S/C24H25N3O8S/c1-2-35-18-5-3-4-17(14-18)27-22(29)15-20(24(27)32)26(21(28)10-11-23(30)31)13-12-16-6-8-19(9-7-16)36(25,33)34/h3-11,14,20H,2,12-13,15H2,1H3,(H,30,31)(H2,25,33,34)
• InChIKey: WZXRKWXBWDUSIM-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 164.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid?

The IUPAC name of 4-[[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid (CID 3121059) is 4-[[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid.

What is the SMILES notation for 4-[[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid?

The canonical SMILES for 4-[[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid is CCOc1cccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(=O)C=CC(=O)O)C2=O)c1.

What is the InChIKey of 4-[[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid?

The InChIKey is WZXRKWXBWDUSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O8S/c1-2-35-18-5-3-4-17(14-18)27-22(29)15-20(24(27)32)26(21(28)10-11-23(30)31)13-12-16-6-8-19(9-7-16)36(25,33)34/h3-11,14,20H,2,12-13,15H2,1H3,(H,30,31)(H2,25,33,34).

What are the key properties of 4-[[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid?

4-[[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 515.54 g/mol, XLogP of 1.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 3121059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).