4-[(Z)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

C25H28BrN3O6S — CID 6311725

About 4-[(Z)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

4-[(Z)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 6311725) has the molecular formula C25H28BrN3O6S and a molecular weight of 578.49 g/mol. Its IUPAC name is 4-[(Z)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(Z)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 6311725
• Molecular Formula: C25H28BrN3O6S
• Molecular Weight: 578.49 g/mol
• Exact Mass: 577.09
• IUPAC Name: 4-[(Z)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
• SMILES: CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2cccc(Br)c2)cc1
• InChI: InChI=1S/C25H28BrN3O6S/c1-27(2)36(33,34)20-8-6-17(7-9-20)23(30)21-22(18-4-3-5-19(26)16-18)29(25(32)24(21)31)11-10-28-12-14-35-15-13-28/h3-9,16,22,30H,10-15H2,1-2H3/b23-21-
• InChIKey: CIDRLYIACYWTFP-LNVKXUELSA-N
• XLogP: 2.45
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.49
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
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-[(Z)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[(Z)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (CID 6311725) is 4-[(Z)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[(Z)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[(Z)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2cccc(Br)c2)cc1.

What is the InChIKey of 4-[(Z)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is CIDRLYIACYWTFP-LNVKXUELSA-N. The full InChI is InChI=1S/C25H28BrN3O6S/c1-27(2)36(33,34)20-8-6-17(7-9-20)23(30)21-22(18-4-3-5-19(26)16-18)29(25(32)24(21)31)11-10-28-12-14-35-15-13-28/h3-9,16,22,30H,10-15H2,1-2H3/b23-21-.

What are the key properties of 4-[(Z)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

4-[(Z)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 578.49 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 6311725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).