2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride

C24H30ClN3O7S — CID 66718539

About 2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride

2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride (PubChem CID 66718539) has the molecular formula C24H30ClN3O7S and a molecular weight of 540.04 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride
• PubChem CID: 66718539
• Molecular Formula: C24H30ClN3O7S
• Molecular Weight: 540.04 g/mol
• Exact Mass: 539.15
• IUPAC Name: 2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride
• SMILES: CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CN(C)C)c3C2=O)ccc1OC.[Cl-].[H+]
• InChI: InChI=1S/C24H29N3O7S.ClH/c1-6-34-20-12-15(10-11-19(20)33-4)18(14-35(5,31)32)27-23(29)16-8-7-9-17(22(16)24(27)30)25-21(28)13-26(2)3;/h7-12,18H,6,13-14H2,1-5H3,(H,25,28);1H/t18-;/m1./s1
• InChIKey: AAHKNXXFTCXXAD-GMUIIQOCSA-N
• XLogP: -0.91
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.04
LogP ≤ 5	-0.91
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-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride?

The IUPAC name of 2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride (CID 66718539) is 2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride.

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

The canonical SMILES for 2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride is CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CN(C)C)c3C2=O)ccc1OC.[Cl-].[H+].

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

The InChIKey is AAHKNXXFTCXXAD-GMUIIQOCSA-N. The full InChI is InChI=1S/C24H29N3O7S.ClH/c1-6-34-20-12-15(10-11-19(20)33-4)18(14-35(5,31)32)27-23(29)16-8-7-9-17(22(16)24(27)30)25-21(28)13-26(2)3;/h7-12,18H,6,13-14H2,1-5H3,(H,25,28);1H/t18-;/m1./s1.

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

2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride has a molecular weight of 540.04 g/mol, XLogP of -0.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride is sourced from PubChem (CID 66718539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).