[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C20H18ClF3N2O5S — CID 4046360

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)C=Cc2cccc(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C20H18ClF3N2O5S/c1-26(2)32(29,30)17-11-15(7-8-16(17)21)25-18(27)12-31-19(28)9-6-13-4-3-5-14(10-13)20(22,23)24/h3-11H,12H2,1-2H3,(H,25,27)
InChIKeySJPYKTNUXLFEDJ-UHFFFAOYSA-N
MW490.89 g/mol
LogP3.80
Rot. Bonds7

About [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 4046360) has the molecular formula C20H18ClF3N2O5S and a molecular weight of 490.89 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID4046360
Molecular FormulaC20H18ClF3N2O5S
Molecular Weight490.89 g/mol
Exact Mass490.06
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)C=Cc2cccc(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C20H18ClF3N2O5S/c1-26(2)32(29,30)17-11-15(7-8-16(17)21)25-18(27)12-31-19(28)9-6-13-4-3-5-14(10-13)20(22,23)24/h3-11H,12H2,1-2H3,(H,25,27)
InChIKeySJPYKTNUXLFEDJ-UHFFFAOYSA-N
XLogP3.80
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.89
LogP ≤ 53.80
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

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 29142847
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29142782
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6212584
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29141588
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 3924121
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 26752400
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556288
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7764744
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3555342
[5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 55730929
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 4056547

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 4046360) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)C=Cc2cccc(C(F)(F)F)c2)ccc1Cl.
What is the InChIKey of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is SJPYKTNUXLFEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O5S/c1-26(2)32(29,30)17-11-15(7-8-16(17)21)25-18(27)12-31-19(28)9-6-13-4-3-5-14(10-13)20(22,23)24/h3-11H,12H2,1-2H3,(H,25,27).
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 490.89 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 4046360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).