(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonylprop-2-enenitrile

C18H12F6N2O2S — CID 2819152

IUPAC(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H12F6N2O2S/c1-11-2-4-15(5-3-11)29(27,28)16(9-25)10-26-14-7-12(17(19,20)21)6-13(8-14)18(22,23)24/h2-8,10,26H,1H3/b16-10+
InChIKeyVAUYKIRTPDSWGR-MHWRWJLKSA-N
MW434.36 g/mol
LogP5.28
Rot. Bonds4

About (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonylprop-2-enenitrile

(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonylprop-2-enenitrile (PubChem CID 2819152) has the molecular formula C18H12F6N2O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
PubChem CID2819152
Molecular FormulaC18H12F6N2O2S
Molecular Weight434.36 g/mol
Exact Mass434.05
IUPAC Name(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H12F6N2O2S/c1-11-2-4-15(5-3-11)29(27,28)16(9-25)10-26-14-7-12(17(19,20)21)6-13(8-14)18(22,23)24/h2-8,10,26H,1H3/b16-10+
InChIKeyVAUYKIRTPDSWGR-MHWRWJLKSA-N
XLogP5.28
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonylprop-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)-3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonylprop-2-enenitrile (CID 2819152) is (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonylprop-2-enenitrile is Cc1ccc(S(=O)(=O)/C(C#N)=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The InChIKey is VAUYKIRTPDSWGR-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H12F6N2O2S/c1-11-2-4-15(5-3-11)29(27,28)16(9-25)10-26-14-7-12(17(19,20)21)6-13(8-14)18(22,23)24/h2-8,10,26H,1H3/b16-10+.
What are the key properties of (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 434.36 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 2819152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).