4-[(E)-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

C25H30N2O8S — CID 98376257

About 4-[(E)-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

4-[(E)-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 98376257) has the molecular formula C25H30N2O8S and a molecular weight of 518.59 g/mol. Its IUPAC name is 4-[(E)-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(E)-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 98376257
• Molecular Formula: C25H30N2O8S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.17
• IUPAC Name: 4-[(E)-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
• SMILES: CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCOC)cc1OC
• InChI: InChI=1S/C25H30N2O8S/c1-6-35-19-12-9-17(15-20(19)34-5)22-21(24(29)25(30)27(22)13-14-33-4)23(28)16-7-10-18(11-8-16)36(31,32)26(2)3/h7-12,15,22,28H,6,13-14H2,1-5H3/b23-21+/t22-/m1/s1
• InChIKey: CEXBFZKBZNFBKY-HOGKFDNTSA-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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[(E)-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (CID 98376257) is 4-[(E)-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[(E)-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[(E)-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCOC)cc1OC.

What is the InChIKey of 4-[(E)-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is CEXBFZKBZNFBKY-HOGKFDNTSA-N. The full InChI is InChI=1S/C25H30N2O8S/c1-6-35-19-12-9-17(15-20(19)34-5)22-21(24(29)25(30)27(22)13-14-33-4)23(28)16-7-10-18(11-8-16)36(31,32)26(2)3/h7-12,15,22,28H,6,13-14H2,1-5H3/b23-21+/t22-/m1/s1.

What are the key properties of 4-[(E)-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

4-[(E)-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-1-(2-methoxyethyl)-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-[(E)-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 98376257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).