2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile

C18H12N4O2S — CID 168608027

IUPAC2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCS(=O)(=O)c1ccc(-c2cccc(NC(C#N)=C(C#N)C#N)c2)cc1
InChIInChI=1S/C18H12N4O2S/c1-25(23,24)17-7-5-13(6-8-17)14-3-2-4-16(9-14)22-18(12-21)15(10-19)11-20/h2-9,22H,1H3
InChIKeyOZQJNFOAJFLFJE-UHFFFAOYSA-N
MW348.39 g/mol
LogP2.99
Rot. Bonds4

About 2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile

2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608027) has the molecular formula C18H12N4O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is 2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608027
Molecular FormulaC18H12N4O2S
Molecular Weight348.39 g/mol
Exact Mass348.07
IUPAC Name2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCS(=O)(=O)c1ccc(-c2cccc(NC(C#N)=C(C#N)C#N)c2)cc1
InChIInChI=1S/C18H12N4O2S/c1-25(23,24)17-7-5-13(6-8-17)14-3-2-4-16(9-14)22-18(12-21)15(10-19)11-20/h2-9,22H,1H3
InChIKeyOZQJNFOAJFLFJE-UHFFFAOYSA-N
XLogP2.99
TPSA117.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile
CID 168609520
2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608318
2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
CID 168606423
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608062
2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607188
N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide
CID 18628717
2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168606710
methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168609751
2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168609719
tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
CID 168606601
2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608614
6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid
CID 168608649

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168608027) is 2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile is CS(=O)(=O)c1ccc(-c2cccc(NC(C#N)=C(C#N)C#N)c2)cc1.
What is the InChIKey of 2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is OZQJNFOAJFLFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2S/c1-25(23,24)17-7-5-13(6-8-17)14-3-2-4-16(9-14)22-18(12-21)15(10-19)11-20/h2-9,22H,1H3.
What are the key properties of 2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 348.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).