2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione

C18H17NO6S — CID 68612974

IUPAC2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione
SMILESCCOc1cc(CS(=O)(=O)N2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/C18H17NO6S/c1-3-25-16-10-12(8-9-15(16)24-2)11-26(22,23)19-17(20)13-6-4-5-7-14(13)18(19)21/h4-10H,3,11H2,1-2H3
InChIKeyIQGPDRCWDJNQHD-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.22
Rot. Bonds6

About 2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione

2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione (PubChem CID 68612974) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione
PubChem CID68612974
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione
SMILESCCOc1cc(CS(=O)(=O)N2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/C18H17NO6S/c1-3-25-16-10-12(8-9-15(16)24-2)11-26(22,23)19-17(20)13-6-4-5-7-14(13)18(19)21/h4-10H,3,11H2,1-2H3
InChIKeyIQGPDRCWDJNQHD-UHFFFAOYSA-N
XLogP2.22
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxy-3-methoxyphenyl)methanesulfonyl chloride
CID 165446004
2-ethylsulfonylisoindole-1,3-dione
CID 59677957
2-[(1S)-2-amino-1-(3-ethoxy-4-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 67991542
1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 167490981
(3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 96564616
1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110581569
3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide
CID 162114857
2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione
CID 141117216
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
4-[2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]ethenyl]phenol
CID 173091097
2-(benzenesulfonyl)-3-(3-ethoxy-4-methoxyphenyl)propan-1-amine
CID 112539201
2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide
CID 55677457

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione (CID 68612974) is 2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione is CCOc1cc(CS(=O)(=O)N2C(=O)c3ccccc3C2=O)ccc1OC.
What is the InChIKey of 2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione?
The InChIKey is IQGPDRCWDJNQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S/c1-3-25-16-10-12(8-9-15(16)24-2)11-26(22,23)19-17(20)13-6-4-5-7-14(13)18(19)21/h4-10H,3,11H2,1-2H3.
What are the key properties of 2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione?
2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione has a molecular weight of 375.40 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione is sourced from PubChem (CID 68612974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).