4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione

C18H18N2O6S — CID 67976249

IUPAC4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
SMILESCOc1ccc(C(CS(C)(=O)=O)N2C(=O)c3cccc(N)c3C2=O)cc1O
InChIInChI=1S/C18H18N2O6S/c1-26-15-7-6-10(8-14(15)21)13(9-27(2,24)25)20-17(22)11-4-3-5-12(19)16(11)18(20)23/h3-8,13,21H,9,19H2,1-2H3
InChIKeyXCFPVUKMYSBJCB-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.36
Rot. Bonds5

About 4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione

4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione (PubChem CID 67976249) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is 4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
PubChem CID67976249
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
SMILESCOc1ccc(C(CS(C)(=O)=O)N2C(=O)c3cccc(N)c3C2=O)cc1O
InChIInChI=1S/C18H18N2O6S/c1-26-15-7-6-10(8-14(15)21)13(9-27(2,24)25)20-17(22)11-4-3-5-12(19)16(11)18(20)23/h3-8,13,21H,9,19H2,1-2H3
InChIKeyXCFPVUKMYSBJCB-UHFFFAOYSA-N
XLogP1.36
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
CID 159671413
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
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
4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione
CID 146403090
4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione
CID 57042804
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione
CID 11511375
methyl (3R)-3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 146197051
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione (CID 67976249) is 4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione is COc1ccc(C(CS(C)(=O)=O)N2C(=O)c3cccc(N)c3C2=O)cc1O.
What is the InChIKey of 4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione?
The InChIKey is XCFPVUKMYSBJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-26-15-7-6-10(8-14(15)21)13(9-27(2,24)25)20-17(22)11-4-3-5-12(19)16(11)18(20)23/h3-8,13,21H,9,19H2,1-2H3.
What are the key properties of 4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione?
4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione has a molecular weight of 390.42 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione is sourced from PubChem (CID 67976249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).