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

C21H15F3N2O4S — CID 70675733

IUPAC(E)-3-pyridin-3-yl-N-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C21H15F3N2O4S/c22-21(23,24)30-18-5-1-2-6-19(18)31(28,29)17-10-8-16(9-11-17)26-20(27)12-7-15-4-3-13-25-14-15/h1-14H,(H,26,27)/b12-7+
InChIKeyWRJLOQDESTVAEO-KPKJPENVSA-N
MW448.42 g/mol
LogP4.46
Rot. Bonds6

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

(E)-3-pyridin-3-yl-N-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide (PubChem CID 70675733) has the molecular formula C21H15F3N2O4S and a molecular weight of 448.42 g/mol. Its IUPAC name is (E)-3-pyridin-3-yl-N-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-pyridin-3-yl-N-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide
PubChem CID70675733
Molecular FormulaC21H15F3N2O4S
Molecular Weight448.42 g/mol
Exact Mass448.07
IUPAC Name(E)-3-pyridin-3-yl-N-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C21H15F3N2O4S/c22-21(23,24)30-18-5-1-2-6-19(18)31(28,29)17-10-8-16(9-11-17)26-20(27)12-7-15-4-3-13-25-14-15/h1-14H,(H,26,27)/b12-7+
InChIKeyWRJLOQDESTVAEO-KPKJPENVSA-N
XLogP4.46
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-pyridin-3-yl-N-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-pyridin-3-yl-N-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide (CID 70675733) is (E)-3-pyridin-3-yl-N-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-pyridin-3-yl-N-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-pyridin-3-yl-N-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide is O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of (E)-3-pyridin-3-yl-N-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide?
The InChIKey is WRJLOQDESTVAEO-KPKJPENVSA-N. The full InChI is InChI=1S/C21H15F3N2O4S/c22-21(23,24)30-18-5-1-2-6-19(18)31(28,29)17-10-8-16(9-11-17)26-20(27)12-7-15-4-3-13-25-14-15/h1-14H,(H,26,27)/b12-7+.
What are the key properties of (E)-3-pyridin-3-yl-N-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide?
(E)-3-pyridin-3-yl-N-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide has a molecular weight of 448.42 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-pyridin-3-yl-N-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 70675733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).