2-[2-cyano-2-[2-(dimethylamino)ethylsulfonyl]ethenyl]benzonitrile

C14H15N3O2S — CID 70609849

IUPAC2-[2-cyano-2-[2-(dimethylamino)ethylsulfonyl]ethenyl]benzonitrile
SMILESCN(C)CCS(=O)(=O)C(C#N)=Cc1ccccc1C#N
InChIInChI=1S/C14H15N3O2S/c1-17(2)7-8-20(18,19)14(11-16)9-12-5-3-4-6-13(12)10-15/h3-6,9H,7-8H2,1-2H3
InChIKeyRPYJISVXDRBMFP-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.40
Rot. Bonds5

About 2-[2-cyano-2-[2-(dimethylamino)ethylsulfonyl]ethenyl]benzonitrile

2-[2-cyano-2-[2-(dimethylamino)ethylsulfonyl]ethenyl]benzonitrile (PubChem CID 70609849) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[2-cyano-2-[2-(dimethylamino)ethylsulfonyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-cyano-2-[2-(dimethylamino)ethylsulfonyl]ethenyl]benzonitrile
PubChem CID70609849
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name2-[2-cyano-2-[2-(dimethylamino)ethylsulfonyl]ethenyl]benzonitrile
SMILESCN(C)CCS(=O)(=O)C(C#N)=Cc1ccccc1C#N
InChIInChI=1S/C14H15N3O2S/c1-17(2)7-8-20(18,19)14(11-16)9-12-5-3-4-6-13(12)10-15/h3-6,9H,7-8H2,1-2H3
InChIKeyRPYJISVXDRBMFP-UHFFFAOYSA-N
XLogP1.40
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-2-[2-(dimethylamino)ethylsulfonyl]ethenyl]benzonitrile?
The IUPAC name of 2-[2-cyano-2-[2-(dimethylamino)ethylsulfonyl]ethenyl]benzonitrile (CID 70609849) is 2-[2-cyano-2-[2-(dimethylamino)ethylsulfonyl]ethenyl]benzonitrile.
What is the SMILES notation for 2-[2-cyano-2-[2-(dimethylamino)ethylsulfonyl]ethenyl]benzonitrile?
The canonical SMILES for 2-[2-cyano-2-[2-(dimethylamino)ethylsulfonyl]ethenyl]benzonitrile is CN(C)CCS(=O)(=O)C(C#N)=Cc1ccccc1C#N.
What is the InChIKey of 2-[2-cyano-2-[2-(dimethylamino)ethylsulfonyl]ethenyl]benzonitrile?
The InChIKey is RPYJISVXDRBMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-17(2)7-8-20(18,19)14(11-16)9-12-5-3-4-6-13(12)10-15/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-[2-cyano-2-[2-(dimethylamino)ethylsulfonyl]ethenyl]benzonitrile?
2-[2-cyano-2-[2-(dimethylamino)ethylsulfonyl]ethenyl]benzonitrile has a molecular weight of 289.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-2-[2-(dimethylamino)ethylsulfonyl]ethenyl]benzonitrile is sourced from PubChem (CID 70609849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).