[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C22H24F2N2O5S — CID 55416969

IUPAC[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C22H24F2N2O5S/c1-4-26(5-2)32(29,30)18-10-6-16(7-11-18)8-13-21(27)31-15(3)22(28)25-20-12-9-17(23)14-19(20)24/h6-15H,4-5H2,1-3H3,(H,25,28)/b13-8+
InChIKeyOSYUZVJYFNXLDP-MDWZMJQESA-N
MW466.51 g/mol
LogP3.58
Rot. Bonds9

About [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 55416969) has the molecular formula C22H24F2N2O5S and a molecular weight of 466.51 g/mol. Its IUPAC name is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID55416969
Molecular FormulaC22H24F2N2O5S
Molecular Weight466.51 g/mol
Exact Mass466.14
IUPAC Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C22H24F2N2O5S/c1-4-26(5-2)32(29,30)18-10-6-16(7-11-18)8-13-21(27)31-15(3)22(28)25-20-12-9-17(23)14-19(20)24/h6-15H,4-5H2,1-3H3,(H,25,28)/b13-8+
InChIKeyOSYUZVJYFNXLDP-MDWZMJQESA-N
XLogP3.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.58
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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Related Compounds

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740445
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 55419173
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8955180
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 46684955
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 16578329
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 55420276
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852975
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1314257
(5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 8815996
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2373388
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852584
N-(2,4-difluorophenyl)-2-[(4-ethoxyphenyl)sulfonyl-ethylamino]acetamide
CID 19798448

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 55416969) is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(F)cc2F)cc1.
What is the InChIKey of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is OSYUZVJYFNXLDP-MDWZMJQESA-N. The full InChI is InChI=1S/C22H24F2N2O5S/c1-4-26(5-2)32(29,30)18-10-6-16(7-11-18)8-13-21(27)31-15(3)22(28)25-20-12-9-17(23)14-19(20)24/h6-15H,4-5H2,1-3H3,(H,25,28)/b13-8+.
What are the key properties of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 466.51 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 55416969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).