4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide

C26H25N3O7S — CID 108672694

About 4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide

4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide (PubChem CID 108672694) has the molecular formula C26H25N3O7S and a molecular weight of 523.57 g/mol. Its IUPAC name is 4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide
• PubChem CID: 108672694
• Molecular Formula: C26H25N3O7S
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.14
• IUPAC Name: 4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccccn2)c(OCC)c1
• InChI: InChI=1S/C26H25N3O7S/c1-3-35-17-10-13-19(21(15-17)36-4-2)24(30)22-23(20-7-5-6-14-28-20)29(26(32)25(22)31)16-8-11-18(12-9-16)37(27,33)34/h5-15,23,30H,3-4H2,1-2H3,(H2,27,33,34)/b24-22-
• InChIKey: GKRLDCZQOXUPMV-GYHWCHFESA-N
• XLogP: 3.15
• TPSA: 149.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide?

The IUPAC name of 4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide (CID 108672694) is 4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide.

What is the SMILES notation for 4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide?

The canonical SMILES for 4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccccn2)c(OCC)c1.

What is the InChIKey of 4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide?

The InChIKey is GKRLDCZQOXUPMV-GYHWCHFESA-N. The full InChI is InChI=1S/C26H25N3O7S/c1-3-35-17-10-13-19(21(15-17)36-4-2)24(30)22-23(20-7-5-6-14-28-20)29(26(32)25(22)31)16-8-11-18(12-9-16)37(27,33)34/h5-15,23,30H,3-4H2,1-2H3,(H2,27,33,34)/b24-22-.

What are the key properties of 4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide?

4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 523.57 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 108672694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).