4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide

C27H26N2O7S — CID 108697782

About 4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide

4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide (PubChem CID 108697782) has the molecular formula C27H26N2O7S and a molecular weight of 522.58 g/mol. Its IUPAC name is 4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
• PubChem CID: 108697782
• Molecular Formula: C27H26N2O7S
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.15
• IUPAC Name: 4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
• SMILES: CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccc(OC)cc2)c1
• InChI: InChI=1S/C27H26N2O7S/c1-3-15-36-21-6-4-5-18(16-21)25(30)23-24(17-7-11-20(35-2)12-8-17)29(27(32)26(23)31)19-9-13-22(14-10-19)37(28,33)34/h4-14,16,24,30H,3,15H2,1-2H3,(H2,28,33,34)/b25-23+
• InChIKey: VBUHUOHLBZLDKI-WJTDDFOZSA-N
• XLogP: 3.76
• TPSA: 136.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?

The IUPAC name of 4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide (CID 108697782) is 4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide.

What is the SMILES notation for 4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?

The canonical SMILES for 4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccc(OC)cc2)c1.

What is the InChIKey of 4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?

The InChIKey is VBUHUOHLBZLDKI-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H26N2O7S/c1-3-15-36-21-6-4-5-18(16-21)25(30)23-24(17-7-11-20(35-2)12-8-17)29(27(32)26(23)31)19-9-13-22(14-10-19)37(28,33)34/h4-14,16,24,30H,3,15H2,1-2H3,(H2,28,33,34)/b25-23+.

What are the key properties of 4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?

4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 522.58 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 108697782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).