4-[[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]methyl]benzenesulfonamide

C25H23Cl3N3O3S+ — CID 54006229

About 4-[[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]methyl]benzenesulfonamide

4-[[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]methyl]benzenesulfonamide (PubChem CID 54006229) has the molecular formula C25H23Cl3N3O3S+ and a molecular weight of 551.90 g/mol. Its IUPAC name is 4-[[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]methyl]benzenesulfonamide
• PubChem CID: 54006229
• Molecular Formula: C25H23Cl3N3O3S+
• Molecular Weight: 551.90 g/mol
• Exact Mass: 550.05
• IUPAC Name: 4-[[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]methyl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(C[n+]2ccn(CC(OCc3ccc(Cl)cc3)c3ccc(Cl)cc3Cl)c2)cc1
• InChI: InChI=1S/C25H23Cl3N3O3S/c26-20-5-1-19(2-6-20)16-34-25(23-10-7-21(27)13-24(23)28)15-31-12-11-30(17-31)14-18-3-8-22(9-4-18)35(29,32)33/h1-13,17,25H,14-16H2,(H2,29,32,33)/q+1
• InChIKey: KPBMMPCICWFGST-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 78.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.90
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]methyl]benzenesulfonamide?

The IUPAC name of 4-[[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]methyl]benzenesulfonamide (CID 54006229) is 4-[[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C[n+]2ccn(CC(OCc3ccc(Cl)cc3)c3ccc(Cl)cc3Cl)c2)cc1.

What is the InChIKey of 4-[[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]methyl]benzenesulfonamide?

The InChIKey is KPBMMPCICWFGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl3N3O3S/c26-20-5-1-19(2-6-20)16-34-25(23-10-7-21(27)13-24(23)28)15-31-12-11-30(17-31)14-18-3-8-22(9-4-18)35(29,32)33/h1-13,17,25H,14-16H2,(H2,29,32,33)/q+1.

What are the key properties of 4-[[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]methyl]benzenesulfonamide?

4-[[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]methyl]benzenesulfonamide has a molecular weight of 551.90 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 54006229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).