2-[1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile

C14H22N4O2S — CID 5043490

IUPAC2-[1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile
SMILESCCN(C=C(C#N)S(=O)(=O)C(C#N)=CN(CC)CC)CC
InChIInChI=1S/C14H22N4O2S/c1-5-17(6-2)11-13(9-15)21(19,20)14(10-16)12-18(7-3)8-4/h11-12H,5-8H2,1-4H3
InChIKeyHJDAGWHSIGVDSD-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.81
Rot. Bonds8

About 2-[1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile

2-[1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile (PubChem CID 5043490) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-[1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile
PubChem CID5043490
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name2-[1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile
SMILESCCN(C=C(C#N)S(=O)(=O)C(C#N)=CN(CC)CC)CC
InChIInChI=1S/C14H22N4O2S/c1-5-17(6-2)11-13(9-15)21(19,20)14(10-16)12-18(7-3)8-4/h11-12H,5-8H2,1-4H3
InChIKeyHJDAGWHSIGVDSD-UHFFFAOYSA-N
XLogP1.81
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile?
The IUPAC name of 2-[1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile (CID 5043490) is 2-[1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile.
What is the SMILES notation for 2-[1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile?
The canonical SMILES for 2-[1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile is CCN(C=C(C#N)S(=O)(=O)C(C#N)=CN(CC)CC)CC.
What is the InChIKey of 2-[1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile?
The InChIKey is HJDAGWHSIGVDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-5-17(6-2)11-13(9-15)21(19,20)14(10-16)12-18(7-3)8-4/h11-12H,5-8H2,1-4H3.
What are the key properties of 2-[1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile?
2-[1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile has a molecular weight of 310.42 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile is sourced from PubChem (CID 5043490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).