(E)-2-[(E)-1-cyano-2-[ethyl(methyl)amino]ethenyl]sulfonyl-3-[ethyl(methyl)amino]prop-2-enenitrile

C12H18N4O2S — CID 14788420

IUPAC(E)-2-[(E)-1-cyano-2-[ethyl(methyl)amino]ethenyl]sulfonyl-3-[ethyl(methyl)amino]prop-2-enenitrile
SMILESCCN(C)/C=C(\C#N)S(=O)(=O)/C(C#N)=C/N(C)CC
InChIInChI=1S/C12H18N4O2S/c1-5-15(3)9-11(7-13)19(17,18)12(8-14)10-16(4)6-2/h9-10H,5-6H2,1-4H3/b11-9+,12-10+
InChIKeyJDCGYNDNLMESCS-WGDLNXRISA-N
MW282.37 g/mol
LogP1.03
Rot. Bonds6

About (E)-2-[(E)-1-cyano-2-[ethyl(methyl)amino]ethenyl]sulfonyl-3-[ethyl(methyl)amino]prop-2-enenitrile

(E)-2-[(E)-1-cyano-2-[ethyl(methyl)amino]ethenyl]sulfonyl-3-[ethyl(methyl)amino]prop-2-enenitrile (PubChem CID 14788420) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is (E)-2-[(E)-1-cyano-2-[ethyl(methyl)amino]ethenyl]sulfonyl-3-[ethyl(methyl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(E)-1-cyano-2-[ethyl(methyl)amino]ethenyl]sulfonyl-3-[ethyl(methyl)amino]prop-2-enenitrile
PubChem CID14788420
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name(E)-2-[(E)-1-cyano-2-[ethyl(methyl)amino]ethenyl]sulfonyl-3-[ethyl(methyl)amino]prop-2-enenitrile
SMILESCCN(C)/C=C(\C#N)S(=O)(=O)/C(C#N)=C/N(C)CC
InChIInChI=1S/C12H18N4O2S/c1-5-15(3)9-11(7-13)19(17,18)12(8-14)10-16(4)6-2/h9-10H,5-6H2,1-4H3/b11-9+,12-10+
InChIKeyJDCGYNDNLMESCS-WGDLNXRISA-N
XLogP1.03
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-2-[(E)-1-cyano-2-[ethyl(methyl)amino]ethenyl]sulfonyl-3-[ethyl(methyl)amino]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-1-cyano-2-[ethyl(methyl)amino]ethenyl]sulfonyl-3-[ethyl(methyl)amino]prop-2-enenitrile?
The IUPAC name of (E)-2-[(E)-1-cyano-2-[ethyl(methyl)amino]ethenyl]sulfonyl-3-[ethyl(methyl)amino]prop-2-enenitrile (CID 14788420) is (E)-2-[(E)-1-cyano-2-[ethyl(methyl)amino]ethenyl]sulfonyl-3-[ethyl(methyl)amino]prop-2-enenitrile.
What is the SMILES notation for (E)-2-[(E)-1-cyano-2-[ethyl(methyl)amino]ethenyl]sulfonyl-3-[ethyl(methyl)amino]prop-2-enenitrile?
The canonical SMILES for (E)-2-[(E)-1-cyano-2-[ethyl(methyl)amino]ethenyl]sulfonyl-3-[ethyl(methyl)amino]prop-2-enenitrile is CCN(C)/C=C(\C#N)S(=O)(=O)/C(C#N)=C/N(C)CC.
What is the InChIKey of (E)-2-[(E)-1-cyano-2-[ethyl(methyl)amino]ethenyl]sulfonyl-3-[ethyl(methyl)amino]prop-2-enenitrile?
The InChIKey is JDCGYNDNLMESCS-WGDLNXRISA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-5-15(3)9-11(7-13)19(17,18)12(8-14)10-16(4)6-2/h9-10H,5-6H2,1-4H3/b11-9+,12-10+.
What are the key properties of (E)-2-[(E)-1-cyano-2-[ethyl(methyl)amino]ethenyl]sulfonyl-3-[ethyl(methyl)amino]prop-2-enenitrile?
(E)-2-[(E)-1-cyano-2-[ethyl(methyl)amino]ethenyl]sulfonyl-3-[ethyl(methyl)amino]prop-2-enenitrile has a molecular weight of 282.37 g/mol, XLogP of 1.03, 6 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-[ethyl(methyl)amino]ethenyl]sulfonyl-3-[ethyl(methyl)amino]prop-2-enenitrile is sourced from PubChem (CID 14788420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).