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

C23H25ClN2O7S — CID 66769773

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

2-chloro-N-[[2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide (PubChem CID 66769773) has the molecular formula C23H25ClN2O7S and a molecular weight of 508.98 g/mol. Its IUPAC name is 2-chloro-N-[[2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide
• PubChem CID: 66769773
• Molecular Formula: C23H25ClN2O7S
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.11
• IUPAC Name: 2-chloro-N-[[2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide
• SMILES: CCOc1cc(C(CN2C(=O)c3cccc(CNC(=O)CCl)c3C2=O)S(C)(=O)=O)ccc1OC
• InChI: InChI=1S/C23H25ClN2O7S/c1-4-33-18-10-14(8-9-17(18)32-2)19(34(3,30)31)13-26-22(28)16-7-5-6-15(21(16)23(26)29)12-25-20(27)11-24/h5-10,19H,4,11-13H2,1-3H3,(H,25,27)
• InChIKey: KNXJMNNJODFAMM-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[[2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide (CID 66769773) is 2-chloro-N-[[2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide.

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

The canonical SMILES for 2-chloro-N-[[2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide is CCOc1cc(C(CN2C(=O)c3cccc(CNC(=O)CCl)c3C2=O)S(C)(=O)=O)ccc1OC.

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

The InChIKey is KNXJMNNJODFAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O7S/c1-4-33-18-10-14(8-9-17(18)32-2)19(34(3,30)31)13-26-22(28)16-7-5-6-15(21(16)23(26)29)12-25-20(27)11-24/h5-10,19H,4,11-13H2,1-3H3,(H,25,27).

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

2-chloro-N-[[2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide has a molecular weight of 508.98 g/mol, XLogP of 2.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide is sourced from PubChem (CID 66769773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).