N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide

C29H31ClN2O5S — CID 23830752

About N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide

N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide (PubChem CID 23830752) has the molecular formula C29H31ClN2O5S and a molecular weight of 555.10 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
• PubChem CID: 23830752
• Molecular Formula: C29H31ClN2O5S
• Molecular Weight: 555.10 g/mol
• Exact Mass: 554.16
• IUPAC Name: N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
• SMILES: CCOc1ccc(N2C(=O)CC(N(Cc3ccccc3Cl)S(=O)(=O)c3c(C)c(C)cc(C)c3C)C2=O)cc1
• InChI: InChI=1S/C29H31ClN2O5S/c1-6-37-24-13-11-23(12-14-24)32-27(33)16-26(29(32)34)31(17-22-9-7-8-10-25(22)30)38(35,36)28-20(4)18(2)15-19(3)21(28)5/h7-15,26H,6,16-17H2,1-5H3
• InChIKey: CGJVGFGYOJGKSL-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.10
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide (CID 23830752) is N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide is CCOc1ccc(N2C(=O)CC(N(Cc3ccccc3Cl)S(=O)(=O)c3c(C)c(C)cc(C)c3C)C2=O)cc1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide?

The InChIKey is CGJVGFGYOJGKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O5S/c1-6-37-24-13-11-23(12-14-24)32-27(33)16-26(29(32)34)31(17-22-9-7-8-10-25(22)30)38(35,36)28-20(4)18(2)15-19(3)21(28)5/h7-15,26H,6,16-17H2,1-5H3.

What are the key properties of N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide?

N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide has a molecular weight of 555.10 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide is sourced from PubChem (CID 23830752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).