N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide

C25H27IN2O5S — CID 23801804

About N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide

N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide (PubChem CID 23801804) has the molecular formula C25H27IN2O5S and a molecular weight of 594.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
• PubChem CID: 23801804
• Molecular Formula: C25H27IN2O5S
• Molecular Weight: 594.47 g/mol
• Exact Mass: 594.07
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(CCC2=CCCCC2)C2CC(=O)N(c3ccc(I)cc3)C2=O)cc1
• InChI: InChI=1S/C25H27IN2O5S/c1-33-21-11-13-22(14-12-21)34(31,32)27(16-15-18-5-3-2-4-6-18)23-17-24(29)28(25(23)30)20-9-7-19(26)8-10-20/h5,7-14,23H,2-4,6,15-17H2,1H3
• InChIKey: DKDOWADZGKNHTC-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.47
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide (CID 23801804) is N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCC2=CCCCC2)C2CC(=O)N(c3ccc(I)cc3)C2=O)cc1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide?

The InChIKey is DKDOWADZGKNHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27IN2O5S/c1-33-21-11-13-22(14-12-21)34(31,32)27(16-15-18-5-3-2-4-6-18)23-17-24(29)28(25(23)30)20-9-7-19(26)8-10-20/h5,7-14,23H,2-4,6,15-17H2,1H3.

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide?

N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide has a molecular weight of 594.47 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 23801804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).