N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]-N-methylsulfonylmethanesulfonamide

C23H26N2O9S2 — CID 71172559

About N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]-N-methylsulfonylmethanesulfonamide

N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 71172559) has the molecular formula C23H26N2O9S2 and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]-N-methylsulfonylmethanesulfonamide
• PubChem CID: 71172559
• Molecular Formula: C23H26N2O9S2
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.11
• IUPAC Name: N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]-N-methylsulfonylmethanesulfonamide
• SMILES: CCOc1cc(C(CC(C)=O)N2C(=O)c3cccc(N(S(C)(=O)=O)S(C)(=O)=O)c3C2=O)ccc1OC
• InChI: InChI=1S/C23H26N2O9S2/c1-6-34-20-13-15(10-11-19(20)33-3)18(12-14(2)26)24-22(27)16-8-7-9-17(21(16)23(24)28)25(35(4,29)30)36(5,31)32/h7-11,13,18H,6,12H2,1-5H3
• InChIKey: HLKPGXFJTOQDDN-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 144.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]-N-methylsulfonylmethanesulfonamide?

The IUPAC name of N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]-N-methylsulfonylmethanesulfonamide (CID 71172559) is N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]-N-methylsulfonylmethanesulfonamide.

What is the SMILES notation for N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]-N-methylsulfonylmethanesulfonamide?

The canonical SMILES for N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]-N-methylsulfonylmethanesulfonamide is CCOc1cc(C(CC(C)=O)N2C(=O)c3cccc(N(S(C)(=O)=O)S(C)(=O)=O)c3C2=O)ccc1OC.

What is the InChIKey of N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]-N-methylsulfonylmethanesulfonamide?

The InChIKey is HLKPGXFJTOQDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O9S2/c1-6-34-20-13-15(10-11-19(20)33-3)18(12-14(2)26)24-22(27)16-8-7-9-17(21(16)23(24)28)25(35(4,29)30)36(5,31)32/h7-11,13,18H,6,12H2,1-5H3.

What are the key properties of N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]-N-methylsulfonylmethanesulfonamide?

N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 538.60 g/mol, XLogP of 2.14, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 71172559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).