2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione

C17H15NO4S — CID 168517806

IUPAC2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione
SMILESCC(C)S(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H15NO4S/c1-11(2)23(21,22)13-9-7-12(8-10-13)18-16(19)14-5-3-4-6-15(14)17(18)20/h3-11H,1-2H3
InChIKeyGEWGFBOSKNHRIW-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.67
Rot. Bonds3

About 2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione

2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione (PubChem CID 168517806) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione
PubChem CID168517806
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione
SMILESCC(C)S(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H15NO4S/c1-11(2)23(21,22)13-9-7-12(8-10-13)18-16(19)14-5-3-4-6-15(14)17(18)20/h3-11H,1-2H3
InChIKeyGEWGFBOSKNHRIW-UHFFFAOYSA-N
XLogP2.67
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide
CID 87384764
2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione
CID 20755596
2-(4-prop-2-enylsulfonylphenyl)isoindole-1,3-dione
CID 168518809
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide
CID 680996
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione
CID 168518349
propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate
CID 168517843
2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione
CID 2060118
2-[4-(3,4-dimethylphenyl)phenyl]isoindole-1,3-dione
CID 168518344
2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione
CID 168518036
2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione
CID 71654095

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione (CID 168517806) is 2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione is CC(C)S(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione?
The InChIKey is GEWGFBOSKNHRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-11(2)23(21,22)13-9-7-12(8-10-13)18-16(19)14-5-3-4-6-15(14)17(18)20/h3-11H,1-2H3.
What are the key properties of 2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione?
2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione has a molecular weight of 329.38 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 168517806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).