4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride

C21H25ClN2O6S — CID 11669969

IUPAC4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride
SMILESCCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(CN)c3C2=O)ccc1OC.Cl
InChIInChI=1S/C21H24N2O6S.ClH/c1-4-29-18-10-13(8-9-17(18)28-2)16(12-30(3,26)27)23-20(24)15-7-5-6-14(11-22)19(15)21(23)25;/h5-10,16H,4,11-12,22H2,1-3H3;1H
InChIKeyGQFMVEASNXTCHG-UHFFFAOYSA-N
MW468.96 g/mol
LogP2.36
Rot. Bonds8

About 4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride

4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride (PubChem CID 11669969) has the molecular formula C21H25ClN2O6S and a molecular weight of 468.96 g/mol. Its IUPAC name is 4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride
PubChem CID11669969
Molecular FormulaC21H25ClN2O6S
Molecular Weight468.96 g/mol
Exact Mass468.11
IUPAC Name4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride
SMILESCCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(CN)c3C2=O)ccc1OC.Cl
InChIInChI=1S/C21H24N2O6S.ClH/c1-4-29-18-10-13(8-9-17(18)28-2)16(12-30(3,26)27)23-20(24)15-7-5-6-14(11-22)19(15)21(23)25;/h5-10,16H,4,11-12,22H2,1-3H3;1H
InChIKeyGQFMVEASNXTCHG-UHFFFAOYSA-N
XLogP2.36
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione
CID 11511375
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione
CID 19361840
2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide
CID 18758314
4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione
CID 146403099
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373
1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea
CID 57406307
2-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydrochloride
CID 23139788
2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 123222376
5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione
CID 141237104
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
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

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride (CID 11669969) is 4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride is CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(CN)c3C2=O)ccc1OC.Cl.
What is the InChIKey of 4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is GQFMVEASNXTCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S.ClH/c1-4-29-18-10-13(8-9-17(18)28-2)16(12-30(3,26)27)23-20(24)15-7-5-6-14(11-22)19(15)21(23)25;/h5-10,16H,4,11-12,22H2,1-3H3;1H.
What are the key properties of 4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride?
4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 468.96 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 11669969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).