(E)-3-pyridin-3-yl-N-[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide

C21H15F3N2O3S — CID 70978534

IUPAC(E)-3-pyridin-3-yl-N-[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H15F3N2O3S/c22-21(23,24)16-4-8-18(9-5-16)30(28,29)19-10-6-17(7-11-19)26-20(27)12-3-15-2-1-13-25-14-15/h1-14H,(H,26,27)/b12-3+
InChIKeyLGNYNDABFIHOLK-KGVSQERTSA-N
MW432.42 g/mol
LogP4.59
Rot. Bonds5

About (E)-3-pyridin-3-yl-N-[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide

(E)-3-pyridin-3-yl-N-[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide (PubChem CID 70978534) has the molecular formula C21H15F3N2O3S and a molecular weight of 432.42 g/mol. Its IUPAC name is (E)-3-pyridin-3-yl-N-[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-pyridin-3-yl-N-[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide
PubChem CID70978534
Molecular FormulaC21H15F3N2O3S
Molecular Weight432.42 g/mol
Exact Mass432.08
IUPAC Name(E)-3-pyridin-3-yl-N-[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H15F3N2O3S/c22-21(23,24)16-4-8-18(9-5-16)30(28,29)19-10-6-17(7-11-19)26-20(27)12-3-15-2-1-13-25-14-15/h1-14H,(H,26,27)/b12-3+
InChIKeyLGNYNDABFIHOLK-KGVSQERTSA-N
XLogP4.59
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-pyridin-3-yl-N-[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide 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-pyridin-3-yl-N-[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-pyridin-3-yl-N-[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide (CID 70978534) is (E)-3-pyridin-3-yl-N-[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-pyridin-3-yl-N-[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-pyridin-3-yl-N-[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide is O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-3-pyridin-3-yl-N-[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide?
The InChIKey is LGNYNDABFIHOLK-KGVSQERTSA-N. The full InChI is InChI=1S/C21H15F3N2O3S/c22-21(23,24)16-4-8-18(9-5-16)30(28,29)19-10-6-17(7-11-19)26-20(27)12-3-15-2-1-13-25-14-15/h1-14H,(H,26,27)/b12-3+.
What are the key properties of (E)-3-pyridin-3-yl-N-[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide?
(E)-3-pyridin-3-yl-N-[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide has a molecular weight of 432.42 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-pyridin-3-yl-N-[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 70978534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).