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

C21H15F3N2O4S — CID 70978662

IUPAC(E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C21H15F3N2O4S/c22-21(23,24)30-17-4-1-5-19(13-17)31(28,29)18-9-7-16(8-10-18)26-20(27)11-6-15-3-2-12-25-14-15/h1-14H,(H,26,27)/b11-6+
InChIKeyHMGJHMGZJHOONM-IZZDOVSWSA-N
MW448.42 g/mol
LogP4.46
Rot. Bonds6

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

(E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide (PubChem CID 70978662) 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-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide
PubChem CID70978662
Molecular FormulaC21H15F3N2O4S
Molecular Weight448.42 g/mol
Exact Mass448.07
IUPAC Name(E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C21H15F3N2O4S/c22-21(23,24)30-17-4-1-5-19(13-17)31(28,29)18-9-7-16(8-10-18)26-20(27)11-6-15-3-2-12-25-14-15/h1-14H,(H,26,27)/b11-6+
InChIKeyHMGJHMGZJHOONM-IZZDOVSWSA-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-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide (CID 70978662) is (E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide is O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of (E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide?
The InChIKey is HMGJHMGZJHOONM-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H15F3N2O4S/c22-21(23,24)30-17-4-1-5-19(13-17)31(28,29)18-9-7-16(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-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide?
(E)-3-pyridin-3-yl-N-[4-[3-(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-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 70978662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).