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

C21H15F3N2O3S — CID 70978272

IUPAC(E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H15F3N2O3S/c22-21(23,24)16-4-1-5-19(13-16)30(28,29)18-9-7-17(8-10-18)26-20(27)11-6-15-3-2-12-25-14-15/h1-14H,(H,26,27)/b11-6+
InChIKeyXAAMIOKIQMXZMA-IZZDOVSWSA-N
MW432.42 g/mol
LogP4.59
Rot. Bonds5

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

(E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide (PubChem CID 70978272) 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-[3-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide
PubChem CID70978272
Molecular FormulaC21H15F3N2O3S
Molecular Weight432.42 g/mol
Exact Mass432.08
IUPAC Name(E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H15F3N2O3S/c22-21(23,24)16-4-1-5-19(13-16)30(28,29)18-9-7-17(8-10-18)26-20(27)11-6-15-3-2-12-25-14-15/h1-14H,(H,26,27)/b11-6+
InChIKeyXAAMIOKIQMXZMA-IZZDOVSWSA-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'}

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Related Compounds

A-784168
CID 11420211
(1s,2s)-N-[4-(Phenylsulfonyl)phenyl]-2-(Pyridin-3-Yl)cyclopropanecarboxamide
CID 71720911
(E)-N-[6-[3-[(2-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155537916
(E)-N-[6-[3-(phenylsulfamoyl)phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155549611
(E)-N-[6-[3-[(4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155565565
N-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 1088545
(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 15049708
(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enamide
CID 15049709
1-(3-Methylpyridin-2-yl)-N-(4-(trifluoromethylsulfonyl)phenyl)-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 44579758
1-(4-(Phenylsulfonyl)phenyl)-3-(pyridin-3-ylmethyl)urea
CID 66610067
(E)-N-[4-(benzenesulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 73350708
1-[4-(Benzenesulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222558

Frequently Asked Questions

What is the IUPAC name of (E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide (CID 70978272) is (E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide is O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide?
The InChIKey is XAAMIOKIQMXZMA-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H15F3N2O3S/c22-21(23,24)16-4-1-5-19(13-16)30(28,29)18-9-7-17(8-10-18)26-20(27)11-6-15-3-2-12-25-14-15/h1-14H,(H,26,27)/b11-6+.
What are the key properties of (E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide?
(E)-3-pyridin-3-yl-N-[4-[3-(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-[3-(trifluoromethyl)phenyl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 70978272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).