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

C27H27IN2O6S — CID 23830573

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzenesulfonamide (PubChem CID 23830573) has the molecular formula C27H27IN2O6S and a molecular weight of 634.49 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzenesulfonamide
• PubChem CID: 23830573
• Molecular Formula: C27H27IN2O6S
• Molecular Weight: 634.49 g/mol
• Exact Mass: 634.06
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzenesulfonamide
• SMILES: COc1ccc(CCN(C2CC(=O)N(c3ccc(I)cc3)C2=O)S(=O)(=O)c2ccc(C)cc2)cc1OC
• InChI: InChI=1S/C27H27IN2O6S/c1-18-4-11-22(12-5-18)37(33,34)29(15-14-19-6-13-24(35-2)25(16-19)36-3)23-17-26(31)30(27(23)32)21-9-7-20(28)8-10-21/h4-13,16,23H,14-15,17H2,1-3H3
• InChIKey: XHIZUPMQJHKRGK-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.49
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzenesulfonamide (CID 23830573) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzenesulfonamide.

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

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzenesulfonamide is COc1ccc(CCN(C2CC(=O)N(c3ccc(I)cc3)C2=O)S(=O)(=O)c2ccc(C)cc2)cc1OC.

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

The InChIKey is XHIZUPMQJHKRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27IN2O6S/c1-18-4-11-22(12-5-18)37(33,34)29(15-14-19-6-13-24(35-2)25(16-19)36-3)23-17-26(31)30(27(23)32)21-9-7-20(28)8-10-21/h4-13,16,23H,14-15,17H2,1-3H3.

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 634.49 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 23830573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).