2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione

C21H23NO6S — CID 19361840

IUPAC2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione
SMILESCCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(C)c3C2=O)ccc1OC
InChIInChI=1S/C21H23NO6S/c1-5-28-18-11-14(9-10-17(18)27-3)16(12-29(4,25)26)22-20(23)15-8-6-7-13(2)19(15)21(22)24/h6-11,16H,5,12H2,1-4H3
InChIKeyVPAAJUYHFYEOJO-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.78
Rot. Bonds7

About 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione

2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione (PubChem CID 19361840) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione
PubChem CID19361840
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione
SMILESCCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(C)c3C2=O)ccc1OC
InChIInChI=1S/C21H23NO6S/c1-5-28-18-11-14(9-10-17(18)27-3)16(12-29(4,25)26)22-20(23)15-8-6-7-13(2)19(15)21(22)24/h6-11,16H,5,12H2,1-4H3
InChIKeyVPAAJUYHFYEOJO-UHFFFAOYSA-N
XLogP2.78
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride
CID 11669969
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione
CID 11511375
4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione
CID 146403099
4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
CID 159671413
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373
2-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydrochloride
CID 23139788
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]undecanamide
CID 175967876
1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea
CID 57406307
3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide
CID 18758354
acetyl acetate;4-amino-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;methane;sulfane
CID 161488445
2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide
CID 18758314
2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride
CID 66718539

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione?
The IUPAC name of 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione (CID 19361840) is 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione.
What is the SMILES notation for 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione?
The canonical SMILES for 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione is CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(C)c3C2=O)ccc1OC.
What is the InChIKey of 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione?
The InChIKey is VPAAJUYHFYEOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-5-28-18-11-14(9-10-17(18)27-3)16(12-29(4,25)26)22-20(23)15-8-6-7-13(2)19(15)21(22)24/h6-11,16H,5,12H2,1-4H3.
What are the key properties of 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione?
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione has a molecular weight of 417.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione is sourced from PubChem (CID 19361840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).