4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione

C20H21FN2O6S — CID 146403099

IUPAC4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione
SMILESCCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3ccc(F)c(N)c3C2=O)ccc1OC
InChIInChI=1S/C20H21FN2O6S/c1-4-29-16-9-11(5-8-15(16)28-2)14(10-30(3,26)27)23-19(24)12-6-7-13(21)18(22)17(12)20(23)25/h5-9,14H,4,10,22H2,1-3H3
InChIKeyJOWRLESWLFPPBM-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.20
Rot. Bonds7

About 4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione

4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione (PubChem CID 146403099) has the molecular formula C20H21FN2O6S and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione
PubChem CID146403099
Molecular FormulaC20H21FN2O6S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione
SMILESCCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3ccc(F)c(N)c3C2=O)ccc1OC
InChIInChI=1S/C20H21FN2O6S/c1-4-29-16-9-11(5-8-15(16)28-2)14(10-30(3,26)27)23-19(24)12-6-7-13(21)18(22)17(12)20(23)25/h5-9,14H,4,10,22H2,1-3H3
InChIKeyJOWRLESWLFPPBM-UHFFFAOYSA-N
XLogP2.20
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
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

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
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione
CID 11511375
3-amino-5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]thieno[2,3-c]pyrrole-4,6-dione
CID 137355635
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide
CID 146403142
5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione
CID 141237104
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373
5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione
CID 141237097
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
3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide
CID 18758354
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-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione?
The IUPAC name of 4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione (CID 146403099) is 4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione is CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3ccc(F)c(N)c3C2=O)ccc1OC.
What is the InChIKey of 4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione?
The InChIKey is JOWRLESWLFPPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O6S/c1-4-29-16-9-11(5-8-15(16)28-2)14(10-30(3,26)27)23-19(24)12-6-7-13(21)18(22)17(12)20(23)25/h5-9,14H,4,10,22H2,1-3H3.
What are the key properties of 4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione?
4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione has a molecular weight of 436.46 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione is sourced from PubChem (CID 146403099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).