2-[1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione

C25H22N2O8S — CID 67975913

IUPAC2-[1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione
SMILESCOc1ccc(C(CS(C)(=O)=O)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1OCc1ccccc1
InChIInChI=1S/C25H22N2O8S/c1-34-21-12-11-17(13-22(21)35-14-16-7-4-3-5-8-16)20(15-36(2,32)33)26-24(28)18-9-6-10-19(27(30)31)23(18)25(26)29/h3-13,20H,14-15H2,1-2H3
InChIKeyNJSKUTJKEWYDQN-UHFFFAOYSA-N
MW510.52 g/mol
LogP3.56
Rot. Bonds9

About 2-[1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione

2-[1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione (PubChem CID 67975913) has the molecular formula C25H22N2O8S and a molecular weight of 510.52 g/mol. Its IUPAC name is 2-[1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione
PubChem CID67975913
Molecular FormulaC25H22N2O8S
Molecular Weight510.52 g/mol
Exact Mass510.11
IUPAC Name2-[1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione
SMILESCOc1ccc(C(CS(C)(=O)=O)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1OCc1ccccc1
InChIInChI=1S/C25H22N2O8S/c1-34-21-12-11-17(13-22(21)35-14-16-7-4-3-5-8-16)20(15-36(2,32)33)26-24(28)18-9-6-10-19(27(30)31)23(18)25(26)29/h3-13,20H,14-15H2,1-2H3
InChIKeyNJSKUTJKEWYDQN-UHFFFAOYSA-N
XLogP3.56
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
5-[1-(4-ethoxy-3-methoxyphenyl)-2-methylsulfonylethyl]-3-nitrothieno[3,4-c]pyrrole-4,6-dione
CID 141237097
4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
CID 159671413
4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
CID 67976249
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373
bis(3-aminophthalic acid);bis(N-(1,3-dioxo-2-benzofuran-4-yl)acetamide);(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-nitrophthalic acid
CID 158881545
4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione
CID 146403099
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
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]undecanamide
CID 175967876

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione (CID 67975913) is 2-[1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione is COc1ccc(C(CS(C)(=O)=O)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1OCc1ccccc1.
What is the InChIKey of 2-[1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione?
The InChIKey is NJSKUTJKEWYDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O8S/c1-34-21-12-11-17(13-22(21)35-14-16-7-4-3-5-8-16)20(15-36(2,32)33)26-24(28)18-9-6-10-19(27(30)31)23(18)25(26)29/h3-13,20H,14-15H2,1-2H3.
What are the key properties of 2-[1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione?
2-[1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione has a molecular weight of 510.52 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 67975913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).