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

C26H29Cl2N3O6S — CID 6238368

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

4-[(Z)-[2-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 6238368) has the molecular formula C26H29Cl2N3O6S and a molecular weight of 582.51 g/mol. Its IUPAC name is 4-[(Z)-[2-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(Z)-[2-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 6238368
• Molecular Formula: C26H29Cl2N3O6S
• Molecular Weight: 582.51 g/mol
• Exact Mass: 581.12
• IUPAC Name: 4-[(Z)-[2-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
• SMILES: CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C26H29Cl2N3O6S/c1-29(2)38(35,36)19-7-4-17(5-8-19)24(32)22-23(18-6-9-20(27)21(28)16-18)31(26(34)25(22)33)11-3-10-30-12-14-37-15-13-30/h4-9,16,23,32H,3,10-15H2,1-2H3/b24-22-
• InChIKey: DIFVEQSJKFFDFM-GYHWCHFESA-N
• XLogP: 3.39
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.51
LogP ≤ 5	3.39
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-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[(Z)-[2-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (CID 6238368) is 4-[(Z)-[2-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

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

The canonical SMILES for 4-[(Z)-[2-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(Cl)c(Cl)c2)cc1.

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

The InChIKey is DIFVEQSJKFFDFM-GYHWCHFESA-N. The full InChI is InChI=1S/C26H29Cl2N3O6S/c1-29(2)38(35,36)19-7-4-17(5-8-19)24(32)22-23(18-6-9-20(27)21(28)16-18)31(26(34)25(22)33)11-3-10-30-12-14-37-15-13-30/h4-9,16,23,32H,3,10-15H2,1-2H3/b24-22-.

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

4-[(Z)-[2-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 582.51 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[2-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 6238368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).