ethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate

C17H15F4NO4S — CID 52689632

IUPACethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F4NO4S/c1-2-26-16(23)11-22(14-8-6-13(18)7-9-14)27(24,25)15-5-3-4-12(10-15)17(19,20)21/h3-10H,2,11H2,1H3
InChIKeyGKQRZJCWCKGMED-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.60
Rot. Bonds6

About ethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate

ethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate (PubChem CID 52689632) has the molecular formula C17H15F4NO4S and a molecular weight of 405.37 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate
PubChem CID52689632
Molecular FormulaC17H15F4NO4S
Molecular Weight405.37 g/mol
Exact Mass405.07
IUPAC Nameethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F4NO4S/c1-2-26-16(23)11-22(14-8-6-13(18)7-9-14)27(24,25)15-5-3-4-12(10-15)17(19,20)21/h3-10H,2,11H2,1H3
InChIKeyGKQRZJCWCKGMED-UHFFFAOYSA-N
XLogP3.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(N-(3-chlorophenyl)sulfonyl-4-fluoroanilino)acetate
CID 52689634
ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 50893211
ethyl 2-[N-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 100543118
ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 95050818
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3,5-dimethylanilino)acetate
CID 50891887
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891577
ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 43174233
ethyl 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)acetate
CID 50895637
ethyl 2-[N-(2,5-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 50893125
ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503153
2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl chloride
CID 50893250
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N,N-diethylacetamide
CID 3109560

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate?
The IUPAC name of ethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate (CID 52689632) is ethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate.
What is the SMILES notation for ethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate?
The canonical SMILES for ethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate is CCOC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate?
The InChIKey is GKQRZJCWCKGMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4NO4S/c1-2-26-16(23)11-22(14-8-6-13(18)7-9-14)27(24,25)15-5-3-4-12(10-15)17(19,20)21/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate?
ethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate has a molecular weight of 405.37 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate is sourced from PubChem (CID 52689632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).