(E)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C22H17F3N2O5S — CID 70978366

IUPAC(E)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1ccc(OC(F)(F)F)cc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C22H17F3N2O5S/c1-31-19-10-7-17(32-22(23,24)25)13-20(19)33(29,30)18-8-5-16(6-9-18)27-21(28)11-4-15-3-2-12-26-14-15/h2-14H,1H3,(H,27,28)/b11-4+
InChIKeyZXFPXCPRQLYXGK-NYYWCZLTSA-N
MW478.45 g/mol
LogP4.47
Rot. Bonds7

About (E)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70978366) has the molecular formula C22H17F3N2O5S and a molecular weight of 478.45 g/mol. Its IUPAC name is (E)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70978366
Molecular FormulaC22H17F3N2O5S
Molecular Weight478.45 g/mol
Exact Mass478.08
IUPAC Name(E)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1ccc(OC(F)(F)F)cc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C22H17F3N2O5S/c1-31-19-10-7-17(32-22(23,24)25)13-20(19)33(29,30)18-8-5-16(6-9-18)27-21(28)11-4-15-3-2-12-26-14-15/h2-14H,1H3,(H,27,28)/b11-4+
InChIKeyZXFPXCPRQLYXGK-NYYWCZLTSA-N
XLogP4.47
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70978366) is (E)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is COc1ccc(OC(F)(F)F)cc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of (E)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is ZXFPXCPRQLYXGK-NYYWCZLTSA-N. The full InChI is InChI=1S/C22H17F3N2O5S/c1-31-19-10-7-17(32-22(23,24)25)13-20(19)33(29,30)18-8-5-16(6-9-18)27-21(28)11-4-15-3-2-12-26-14-15/h2-14H,1H3,(H,27,28)/b11-4+.
What are the key properties of (E)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 478.45 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70978366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).