[2-oxo-2-[[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]ethyl] acetate

C20H18F3N3O5S — CID 11568992

IUPAC[2-oxo-2-[[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]ethyl] acetate
SMILESCC(=O)OCC(=O)NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccccc2)cc1
InChIInChI=1S/C20H18F3N3O5S/c1-13(27)31-12-19(28)25-32(29,30)16-9-7-15(8-10-16)26-17(14-5-3-2-4-6-14)11-18(24-26)20(21,22)23/h2-10,17H,11-12H2,1H3,(H,25,28)
InChIKeyAUMYJPSIRORUNA-UHFFFAOYSA-N
MW469.44 g/mol
LogP2.92
Rot. Bonds6

About [2-oxo-2-[[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]ethyl] acetate

[2-oxo-2-[[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]ethyl] acetate (PubChem CID 11568992) has the molecular formula C20H18F3N3O5S and a molecular weight of 469.44 g/mol. Its IUPAC name is [2-oxo-2-[[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-2-[[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]ethyl] acetate
PubChem CID11568992
Molecular FormulaC20H18F3N3O5S
Molecular Weight469.44 g/mol
Exact Mass469.09
IUPAC Name[2-oxo-2-[[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]ethyl] acetate
SMILESCC(=O)OCC(=O)NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccccc2)cc1
InChIInChI=1S/C20H18F3N3O5S/c1-13(27)31-12-19(28)25-32(29,30)16-9-7-15(8-10-16)26-17(14-5-3-2-4-6-14)11-18(24-26)20(21,22)23/h2-10,17H,11-12H2,1H3,(H,25,28)
InChIKeyAUMYJPSIRORUNA-UHFFFAOYSA-N
XLogP2.92
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]ethyl] acetate?
The IUPAC name of [2-oxo-2-[[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]ethyl] acetate (CID 11568992) is [2-oxo-2-[[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]ethyl] acetate.
What is the SMILES notation for [2-oxo-2-[[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]ethyl] acetate?
The canonical SMILES for [2-oxo-2-[[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]ethyl] acetate is CC(=O)OCC(=O)NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-[[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]ethyl] acetate?
The InChIKey is AUMYJPSIRORUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O5S/c1-13(27)31-12-19(28)25-32(29,30)16-9-7-15(8-10-16)26-17(14-5-3-2-4-6-14)11-18(24-26)20(21,22)23/h2-10,17H,11-12H2,1H3,(H,25,28).
What are the key properties of [2-oxo-2-[[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]ethyl] acetate?
[2-oxo-2-[[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]ethyl] acetate has a molecular weight of 469.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]ethyl] acetate is sourced from PubChem (CID 11568992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).