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

C28H28N2O7S — CID 108697784

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

4-[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide (PubChem CID 108697784) has the molecular formula C28H28N2O7S and a molecular weight of 536.61 g/mol. Its IUPAC name is 4-[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
• PubChem CID: 108697784
• Molecular Formula: C28H28N2O7S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.16
• IUPAC Name: 4-[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
• SMILES: COc1ccc(C2/C(=C(\O)c3cccc(OCC(C)C)c3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
• InChI: InChI=1S/C28H28N2O7S/c1-17(2)16-37-22-6-4-5-19(15-22)26(31)24-25(18-7-11-21(36-3)12-8-18)30(28(33)27(24)32)20-9-13-23(14-10-20)38(29,34)35/h4-15,17,25,31H,16H2,1-3H3,(H2,29,34,35)/b26-24+
• InChIKey: SDHBXFVIPOWDMA-SHHOIMCASA-N
• XLogP: 4.00
• TPSA: 136.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	4.00
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-(2-methylpropoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?

The IUPAC name of 4-[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide (CID 108697784) is 4-[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide.

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

The canonical SMILES for 4-[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is COc1ccc(C2/C(=C(\O)c3cccc(OCC(C)C)c3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1.

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

The InChIKey is SDHBXFVIPOWDMA-SHHOIMCASA-N. The full InChI is InChI=1S/C28H28N2O7S/c1-17(2)16-37-22-6-4-5-19(15-22)26(31)24-25(18-7-11-21(36-3)12-8-18)30(28(33)27(24)32)20-9-13-23(14-10-20)38(29,34)35/h4-15,17,25,31H,16H2,1-3H3,(H2,29,34,35)/b26-24+.

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

4-[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 536.61 g/mol, XLogP of 4.00, 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-(2-methylpropoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 108697784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).