4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide

C28H28N2O6S — CID 108678412

About 4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide

4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide (PubChem CID 108678412) has the molecular formula C28H28N2O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is 4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
• PubChem CID: 108678412
• Molecular Formula: C28H28N2O6S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.17
• IUPAC Name: 4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
• SMILES: COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1
• InChI: InChI=1S/C28H28N2O6S/c1-28(2,3)18-10-15-22(36-4)21(16-18)25(31)23-24(17-8-6-5-7-9-17)30(27(33)26(23)32)19-11-13-20(14-12-19)37(29,34)35/h5-16,24,31H,1-4H3,(H2,29,34,35)/b25-23+
• InChIKey: QULRNXZBLOPLOZ-WJTDDFOZSA-N
• XLogP: 4.27
• TPSA: 127.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?

The IUPAC name of 4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide (CID 108678412) is 4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide.

What is the SMILES notation for 4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?

The canonical SMILES for 4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1.

What is the InChIKey of 4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?

The InChIKey is QULRNXZBLOPLOZ-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H28N2O6S/c1-28(2,3)18-10-15-22(36-4)21(16-18)25(31)23-24(17-8-6-5-7-9-17)30(27(33)26(23)32)19-11-13-20(14-12-19)37(29,34)35/h5-16,24,31H,1-4H3,(H2,29,34,35)/b25-23+.

What are the key properties of 4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?

4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 520.61 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 108678412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).