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

C14H22N4O2S — CID 6256440

IUPAC(E)-2-[(E)-1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile
SMILESCCN(/C=C(\C#N)S(=O)(=O)/C(C#N)=C/N(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/b13-11+,14-12+
InChIKeyHJDAGWHSIGVDSD-PHEQNACWSA-N
MW310.42 g/mol
LogP1.81
Rot. Bonds8

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

(E)-2-[(E)-1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile (PubChem CID 6256440) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is (E)-2-[(E)-1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(E)-1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile
PubChem CID6256440
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name(E)-2-[(E)-1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile
SMILESCCN(/C=C(\C#N)S(=O)(=O)/C(C#N)=C/N(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/b13-11+,14-12+
InChIKeyHJDAGWHSIGVDSD-PHEQNACWSA-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 (E)-2-[(E)-1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-[(E)-1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile (CID 6256440) is (E)-2-[(E)-1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[(E)-1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[(E)-1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile is CCN(/C=C(\C#N)S(=O)(=O)/C(C#N)=C/N(CC)CC)CC.
What is the InChIKey of (E)-2-[(E)-1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile?
The InChIKey is HJDAGWHSIGVDSD-PHEQNACWSA-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/b13-11+,14-12+.
What are the key properties of (E)-2-[(E)-1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile?
(E)-2-[(E)-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 (E)-2-[(E)-1-cyano-2-(diethylamino)ethenyl]sulfonyl-3-(diethylamino)prop-2-enenitrile is sourced from PubChem (CID 6256440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).