[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate

C14H16F3NO5S — CID 2126084

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO5S/c1-10-2-4-11(5-3-10)24(21,22)7-6-13(20)23-8-12(19)18-9-14(15,16)17/h2-5H,6-9H2,1H3,(H,18,19)
InChIKeyRWFZXBSBZLVJIP-UHFFFAOYSA-N
MW367.35 g/mol
LogP1.38
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 2126084) has the molecular formula C14H16F3NO5S and a molecular weight of 367.35 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID2126084
Molecular FormulaC14H16F3NO5S
Molecular Weight367.35 g/mol
Exact Mass367.07
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO5S/c1-10-2-4-11(5-3-10)24(21,22)7-6-13(20)23-8-12(19)18-9-14(15,16)17/h2-5H,6-9H2,1H3,(H,18,19)
InChIKeyRWFZXBSBZLVJIP-UHFFFAOYSA-N
XLogP1.38
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 2427868
[2-(Cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4783453
[2-Oxo-2-(2-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16496039
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24982764
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 24982898
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25161527
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4329588
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 40778059
[2-(Carbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 2128444
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2999102
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6148544

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 2126084) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is RWFZXBSBZLVJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO5S/c1-10-2-4-11(5-3-10)24(21,22)7-6-13(20)23-8-12(19)18-9-14(15,16)17/h2-5H,6-9H2,1H3,(H,18,19).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 367.35 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 2126084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).