4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione

C19H20N2O5S — CID 159671413

IUPAC4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
SMILESCOc1ccc(C(CS(C)(=O)=O)N2C(=O)c3cccc(N)c3C2=O)cc1C
InChIInChI=1S/C19H20N2O5S/c1-11-9-12(7-8-16(11)26-2)15(10-27(3,24)25)21-18(22)13-5-4-6-14(20)17(13)19(21)23/h4-9,15H,10,20H2,1-3H3
InChIKeyMUAUSIBCSLYVGO-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.97
Rot. Bonds5

About 4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione

4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione (PubChem CID 159671413) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
PubChem CID159671413
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
SMILESCOc1ccc(C(CS(C)(=O)=O)N2C(=O)c3cccc(N)c3C2=O)cc1C
InChIInChI=1S/C19H20N2O5S/c1-11-9-12(7-8-16(11)26-2)15(10-27(3,24)25)21-18(22)13-5-4-6-14(20)17(13)19(21)23/h4-9,15H,10,20H2,1-3H3
InChIKeyMUAUSIBCSLYVGO-UHFFFAOYSA-N
XLogP1.97
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
CID 67976249
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione
CID 19361840
4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride
CID 11669969
4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione
CID 146403090
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-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione
CID 11511375
4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione
CID 57042804
4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione
CID 146403099
2-[1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione
CID 67975913
1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea
CID 57406307
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373
methyl (3R)-3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 146197051

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione (CID 159671413) is 4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione is COc1ccc(C(CS(C)(=O)=O)N2C(=O)c3cccc(N)c3C2=O)cc1C.
What is the InChIKey of 4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione?
The InChIKey is MUAUSIBCSLYVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-11-9-12(7-8-16(11)26-2)15(10-27(3,24)25)21-18(22)13-5-4-6-14(20)17(13)19(21)23/h4-9,15H,10,20H2,1-3H3.
What are the key properties of 4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione?
4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione has a molecular weight of 388.45 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione is sourced from PubChem (CID 159671413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).