(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide

C18H15ClF3NO3S — CID 46693652

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H15ClF3NO3S/c1-2-27(25,26)14-7-5-13(6-8-14)23-17(24)10-4-12-3-9-16(19)15(11-12)18(20,21)22/h3-11H,2H2,1H3,(H,23,24)/b10-4+
InChIKeyKOWVYNAJBMIIHY-ONNFQVAWSA-N
MW417.84 g/mol
LogP4.80
Rot. Bonds5

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide (PubChem CID 46693652) has the molecular formula C18H15ClF3NO3S and a molecular weight of 417.84 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide
PubChem CID46693652
Molecular FormulaC18H15ClF3NO3S
Molecular Weight417.84 g/mol
Exact Mass417.04
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H15ClF3NO3S/c1-2-27(25,26)14-7-5-13(6-8-14)23-17(24)10-4-12-3-9-16(19)15(11-12)18(20,21)22/h3-11H,2H2,1H3,(H,23,24)/b10-4+
InChIKeyKOWVYNAJBMIIHY-ONNFQVAWSA-N
XLogP4.80
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863156
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 18863137
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide
CID 46584642
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 46807397
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide
CID 24684310
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide
CID 136696067
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide
CID 75925533
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882
(E)-3-(3,4-dichlorophenyl)-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 9219752
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 18863151

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide (CID 46693652) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide is CCS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide?
The InChIKey is KOWVYNAJBMIIHY-ONNFQVAWSA-N. The full InChI is InChI=1S/C18H15ClF3NO3S/c1-2-27(25,26)14-7-5-13(6-8-14)23-17(24)10-4-12-3-9-16(19)15(11-12)18(20,21)22/h3-11H,2H2,1H3,(H,23,24)/b10-4+.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide has a molecular weight of 417.84 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 46693652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).