2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile

C14H12N4O2S — CID 168609520

IUPAC2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile
SMILESCC(C)S(=O)(=O)c1cccc(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C14H12N4O2S/c1-10(2)21(19,20)13-5-3-4-12(6-13)18-14(9-17)11(7-15)8-16/h3-6,10,18H,1-2H3
InChIKeyCTXWGELQKMSXAJ-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.11
Rot. Bonds4

About 2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile

2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168609520) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168609520
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile
SMILESCC(C)S(=O)(=O)c1cccc(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C14H12N4O2S/c1-10(2)21(19,20)13-5-3-4-12(6-13)18-14(9-17)11(7-15)8-16/h3-6,10,18H,1-2H3
InChIKeyCTXWGELQKMSXAJ-UHFFFAOYSA-N
XLogP2.11
TPSA117.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608027
3-propan-2-ylsulfonylphenol
CID 23588863
2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608318
2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
CID 168606423
(1Z)-2-amino-2-imino-N-(3-propan-2-ylsulfonylanilino)ethanimidoyl cyanide
CID 172979078
N-(3-bromophenyl)-3-propan-2-ylsulfonylbenzamide
CID 41148003
N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide
CID 168608712
4-methyl-N-(3-propan-2-ylsulfonylphenyl)benzenesulfonamide
CID 169372431
tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
CID 168606601
2,2-dimethyl-5-[(3-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539829
1-methylsulfonyl-3-propan-2-ylsulfonylbenzene
CID 12763283
N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168607008

Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile (CID 168609520) is 2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile is CC(C)S(=O)(=O)c1cccc(NC(C#N)=C(C#N)C#N)c1.
What is the InChIKey of 2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is CTXWGELQKMSXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-10(2)21(19,20)13-5-3-4-12(6-13)18-14(9-17)11(7-15)8-16/h3-6,10,18H,1-2H3.
What are the key properties of 2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile?
2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 300.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).