(3E)-3-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)sulfonylisoindol-1-one

C24H19NO4S — CID 138966706

IUPAC(3E)-3-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)sulfonylisoindol-1-one
SMILESCC(=O)c1ccc(/C=C2\c3ccccc3C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H19NO4S/c1-16-7-13-20(14-8-16)30(28,29)25-23(21-5-3-4-6-22(21)24(25)27)15-18-9-11-19(12-10-18)17(2)26/h3-15H,1-2H3/b23-15+
InChIKeyBDUMZAAOUONTFW-HZHRSRAPSA-N
MW417.49 g/mol
LogP4.54
Rot. Bonds4

About (3E)-3-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)sulfonylisoindol-1-one

(3E)-3-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)sulfonylisoindol-1-one (PubChem CID 138966706) has the molecular formula C24H19NO4S and a molecular weight of 417.49 g/mol. Its IUPAC name is (3E)-3-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)sulfonylisoindol-1-one.

Molecular Properties

Compound Name(3E)-3-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)sulfonylisoindol-1-one
PubChem CID138966706
Molecular FormulaC24H19NO4S
Molecular Weight417.49 g/mol
Exact Mass417.10
IUPAC Name(3E)-3-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)sulfonylisoindol-1-one
SMILESCC(=O)c1ccc(/C=C2\c3ccccc3C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H19NO4S/c1-16-7-13-20(14-8-16)30(28,29)25-23(21-5-3-4-6-22(21)24(25)27)15-18-9-11-19(12-10-18)17(2)26/h3-15H,1-2H3/b23-15+
InChIKeyBDUMZAAOUONTFW-HZHRSRAPSA-N
XLogP4.54
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-3-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)sulfonylisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)sulfonylisoindol-1-one?
The IUPAC name of (3E)-3-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)sulfonylisoindol-1-one (CID 138966706) is (3E)-3-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)sulfonylisoindol-1-one.
What is the SMILES notation for (3E)-3-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)sulfonylisoindol-1-one?
The canonical SMILES for (3E)-3-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)sulfonylisoindol-1-one is CC(=O)c1ccc(/C=C2\c3ccccc3C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (3E)-3-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)sulfonylisoindol-1-one?
The InChIKey is BDUMZAAOUONTFW-HZHRSRAPSA-N. The full InChI is InChI=1S/C24H19NO4S/c1-16-7-13-20(14-8-16)30(28,29)25-23(21-5-3-4-6-22(21)24(25)27)15-18-9-11-19(12-10-18)17(2)26/h3-15H,1-2H3/b23-15+.
What are the key properties of (3E)-3-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)sulfonylisoindol-1-one?
(3E)-3-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)sulfonylisoindol-1-one has a molecular weight of 417.49 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)sulfonylisoindol-1-one is sourced from PubChem (CID 138966706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).