2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile

C16H15N5O2S — CID 168609719

IUPAC2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
SMILESCS(=O)(=O)c1ccc(NC(C#N)=C(C#N)C#N)cc1N1CCCC1
InChIInChI=1S/C16H15N5O2S/c1-24(22,23)16-5-4-13(8-15(16)21-6-2-3-7-21)20-14(11-19)12(9-17)10-18/h4-5,8,20H,2-3,6-7H2,1H3
InChIKeyIDRXZDSOAFBZFS-UHFFFAOYSA-N
MW341.40 g/mol
LogP1.93
Rot. Bonds4

About 2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile

2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168609719) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168609719
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
SMILESCS(=O)(=O)c1ccc(NC(C#N)=C(C#N)C#N)cc1N1CCCC1
InChIInChI=1S/C16H15N5O2S/c1-24(22,23)16-5-4-13(8-15(16)21-6-2-3-7-21)20-14(11-19)12(9-17)10-18/h4-5,8,20H,2-3,6-7H2,1H3
InChIKeyIDRXZDSOAFBZFS-UHFFFAOYSA-N
XLogP1.93
TPSA120.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile
CID 168544220
2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168607976
2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168607889
2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile
CID 168608546
2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile
CID 168607800
3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol
CID 168594715
1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine
CID 75486201
2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610309
2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610084
1-(5-tert-butyl-2-methylsulfonylphenyl)piperidine
CID 166005479
1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 168557780
2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610117

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile (CID 168609719) is 2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile is CS(=O)(=O)c1ccc(NC(C#N)=C(C#N)C#N)cc1N1CCCC1.
What is the InChIKey of 2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is IDRXZDSOAFBZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-24(22,23)16-5-4-13(8-15(16)21-6-2-3-7-21)20-14(11-19)12(9-17)10-18/h4-5,8,20H,2-3,6-7H2,1H3.
What are the key properties of 2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile?
2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 341.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).