2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid

C14H15F3N2O5S — CID 86656254

IUPAC2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid
SMILESO=C(O)CON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H15F3N2O5S/c15-14(16,17)10-2-1-3-12(8-10)25(22,23)19-6-4-11(5-7-19)18-24-9-13(20)21/h1-3,8H,4-7,9H2,(H,20,21)
InChIKeyTXBXYCCLABRQHV-UHFFFAOYSA-N
MW380.34 g/mol
LogP1.95
Rot. Bonds5

About 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid

2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid (PubChem CID 86656254) has the molecular formula C14H15F3N2O5S and a molecular weight of 380.34 g/mol. Its IUPAC name is 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid
PubChem CID86656254
Molecular FormulaC14H15F3N2O5S
Molecular Weight380.34 g/mol
Exact Mass380.07
IUPAC Name2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid
SMILESO=C(O)CON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H15F3N2O5S/c15-14(16,17)10-2-1-3-12(8-10)25(22,23)19-6-4-11(5-7-19)18-24-9-13(20)21/h1-3,8H,4-7,9H2,(H,20,21)
InChIKeyTXBXYCCLABRQHV-UHFFFAOYSA-N
XLogP1.95
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide
CID 25126578
N-(1-hydroxypropan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25125239
N-cyclohexyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25123572
2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxy-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 58378616
N-(4-chlorophenyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25125238
N-(2-methoxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25126240
N-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25126905
N-[(3-fluorophenyl)methyl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25125236
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 59820106
[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate
CID 58378580
[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate
CID 87366938
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid?
The IUPAC name of 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid (CID 86656254) is 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid is O=C(O)CON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid?
The InChIKey is TXBXYCCLABRQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O5S/c15-14(16,17)10-2-1-3-12(8-10)25(22,23)19-6-4-11(5-7-19)18-24-9-13(20)21/h1-3,8H,4-7,9H2,(H,20,21).
What are the key properties of 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid?
2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid has a molecular weight of 380.34 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid is sourced from PubChem (CID 86656254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).