ethyl 2-[3-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]propanoate

C13H15F4NO4S — CID 58873512

IUPACethyl 2-[3-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(NS(=O)(=O)CC(F)(F)F)c(F)c1
InChIInChI=1S/C13H15F4NO4S/c1-3-22-12(19)8(2)9-4-5-11(10(14)6-9)18-23(20,21)7-13(15,16)17/h4-6,8,18H,3,7H2,1-2H3
InChIKeyQPPBBADOLUVDTN-UHFFFAOYSA-N
MW357.33 g/mol
LogP2.80
Rot. Bonds6

About ethyl 2-[3-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]propanoate

ethyl 2-[3-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]propanoate (PubChem CID 58873512) has the molecular formula C13H15F4NO4S and a molecular weight of 357.33 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]propanoate
PubChem CID58873512
Molecular FormulaC13H15F4NO4S
Molecular Weight357.33 g/mol
Exact Mass357.07
IUPAC Nameethyl 2-[3-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(NS(=O)(=O)CC(F)(F)F)c(F)c1
InChIInChI=1S/C13H15F4NO4S/c1-3-22-12(19)8(2)9-4-5-11(10(14)6-9)18-23(20,21)7-13(15,16)17/h4-6,8,18H,3,7H2,1-2H3
InChIKeyQPPBBADOLUVDTN-UHFFFAOYSA-N
XLogP2.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-4-(4-methylsulfonamidophenyl)-2(5H)furanone
CID 44422376
2-[4-(Methanesulfonamido)phenyl]propanoic acid
CID 44427700
2-[4-(Propan-2-ylsulfonylamino)phenyl]propanoic acid
CID 44427701
2-(4-{[(Trifluoromethyl)sulfonyl]amino}phenyl)propanoicacid
CID 44427710
methyl 2-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]acetate
CID 155563058
Ethyl 2-(4-aminophenyl)propanoate
CID 118009
Ethyl 2-(4-amino-3-fluorophenyl)acetate
CID 59760056
Ethyl 6-[(2,4-difluorophenyl)sulfamoyl]-3-phenylcyclohexene-1-carboxylate
CID 9953951
(2S)-2-[4-(trifluoromethylsulfonylamino)phenyl]propanoic acid
CID 10193077
(2R)-2-[4-(trifluoromethylsulfonylamino)phenyl]propanoic acid
CID 10193078
2-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]acetic Acid
CID 10334770
2-[3-Fluoro-4-(methanesulfonamido)phenyl]-2-methylpropanoic acid
CID 11334847

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]propanoate?
The IUPAC name of ethyl 2-[3-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]propanoate (CID 58873512) is ethyl 2-[3-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[3-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]propanoate?
The canonical SMILES for ethyl 2-[3-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]propanoate is CCOC(=O)C(C)c1ccc(NS(=O)(=O)CC(F)(F)F)c(F)c1.
What is the InChIKey of ethyl 2-[3-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]propanoate?
The InChIKey is QPPBBADOLUVDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO4S/c1-3-22-12(19)8(2)9-4-5-11(10(14)6-9)18-23(20,21)7-13(15,16)17/h4-6,8,18H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[3-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]propanoate?
ethyl 2-[3-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]propanoate has a molecular weight of 357.33 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-fluoro-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]propanoate is sourced from PubChem (CID 58873512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).