4-[[2-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

C25H30N2O8S — CID 4890828

About 4-[[2-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

4-[[2-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 4890828) has the molecular formula C25H30N2O8S and a molecular weight of 518.59 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[2-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 4890828
• Molecular Formula: C25H30N2O8S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.17
• IUPAC Name: 4-[[2-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
• SMILES: COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C25H30N2O8S/c1-26(2)36(31,32)18-10-7-16(8-11-18)23(28)21-22(17-9-12-19(34-4)20(15-17)35-5)27(13-6-14-33-3)25(30)24(21)29/h7-12,15,22,28H,6,13-14H2,1-5H3
• InChIKey: DSFWETPBEWHEPE-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[2-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (CID 4890828) is 4-[[2-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[[2-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[[2-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)C1c1ccc(OC)c(OC)c1.

What is the InChIKey of 4-[[2-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is DSFWETPBEWHEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O8S/c1-26(2)36(31,32)18-10-7-16(8-11-18)23(28)21-22(17-9-12-19(34-4)20(15-17)35-5)27(13-6-14-33-3)25(30)24(21)29/h7-12,15,22,28H,6,13-14H2,1-5H3.

What are the key properties of 4-[[2-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

4-[[2-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 518.59 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 4890828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).