(E)-N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C21H14ClF3N2O3S — CID 90012097

IUPAC(E)-N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H14ClF3N2O3S/c22-19-9-8-17(12-18(19)21(23,24)25)31(29,30)16-6-4-15(5-7-16)27-20(28)10-3-14-2-1-11-26-13-14/h1-13H,(H,27,28)/b10-3+
InChIKeySTESYEVXQWFPAS-XCVCLJGOSA-N
MW466.87 g/mol
LogP5.24
Rot. Bonds5

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

(E)-N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 90012097) has the molecular formula C21H14ClF3N2O3S and a molecular weight of 466.87 g/mol. Its IUPAC name is (E)-N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID90012097
Molecular FormulaC21H14ClF3N2O3S
Molecular Weight466.87 g/mol
Exact Mass466.04
IUPAC Name(E)-N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H14ClF3N2O3S/c22-19-9-8-17(12-18(19)21(23,24)25)31(29,30)16-6-4-15(5-7-16)27-20(28)10-3-14-2-1-11-26-13-14/h1-13H,(H,27,28)/b10-3+
InChIKeySTESYEVXQWFPAS-XCVCLJGOSA-N
XLogP5.24
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.87
LogP ≤ 55.24
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 90012097) is (E)-N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (E)-N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is STESYEVXQWFPAS-XCVCLJGOSA-N. The full InChI is InChI=1S/C21H14ClF3N2O3S/c22-19-9-8-17(12-18(19)21(23,24)25)31(29,30)16-6-4-15(5-7-16)27-20(28)10-3-14-2-1-11-26-13-14/h1-13H,(H,27,28)/b10-3+.
What are the key properties of (E)-N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 466.87 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 90012097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).