2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide

C25H31N3O7S — CID 18758314

About 2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide

2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide (PubChem CID 18758314) has the molecular formula C25H31N3O7S and a molecular weight of 517.60 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide
• PubChem CID: 18758314
• Molecular Formula: C25H31N3O7S
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.19
• IUPAC Name: 2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide
• SMILES: CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(CNC(=O)CN(C)C)c3C2=O)ccc1OC
• InChI: InChI=1S/C25H31N3O7S/c1-6-35-21-12-16(10-11-20(21)34-4)19(15-36(5,32)33)28-24(30)18-9-7-8-17(23(18)25(28)31)13-26-22(29)14-27(2)3/h7-12,19H,6,13-15H2,1-5H3,(H,26,29)
• InChIKey: HHZHPBGFUBYKRN-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide?

The IUPAC name of 2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide (CID 18758314) is 2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide.

What is the SMILES notation for 2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide?

The canonical SMILES for 2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide is CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(CNC(=O)CN(C)C)c3C2=O)ccc1OC.

What is the InChIKey of 2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide?

The InChIKey is HHZHPBGFUBYKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O7S/c1-6-35-21-12-16(10-11-20(21)34-4)19(15-36(5,32)33)28-24(30)18-9-7-8-17(23(18)25(28)31)13-26-22(29)14-27(2)3/h7-12,19H,6,13-15H2,1-5H3,(H,26,29).

What are the key properties of 2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide?

2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide has a molecular weight of 517.60 g/mol, XLogP of 1.65, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide is sourced from PubChem (CID 18758314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).