[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate

C20H20F3NO6S — CID 41121857

IUPAC[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2cccc(C(F)(F)F)c2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C20H20F3NO6S/c1-12(2)24-31(27,28)18-10-14(7-8-17(18)29-3)19(26)30-11-16(25)13-5-4-6-15(9-13)20(21,22)23/h4-10,12,24H,11H2,1-3H3
InChIKeyZHOFMDUQFIUJIF-UHFFFAOYSA-N
MW459.44 g/mol
LogP3.44
Rot. Bonds8

About [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate

[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate (PubChem CID 41121857) has the molecular formula C20H20F3NO6S and a molecular weight of 459.44 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
PubChem CID41121857
Molecular FormulaC20H20F3NO6S
Molecular Weight459.44 g/mol
Exact Mass459.10
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2cccc(C(F)(F)F)c2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C20H20F3NO6S/c1-12(2)24-31(27,28)18-10-14(7-8-17(18)29-3)19(26)30-11-16(25)13-5-4-6-15(9-13)20(21,22)23/h4-10,12,24H,11H2,1-3H3
InChIKeyZHOFMDUQFIUJIF-UHFFFAOYSA-N
XLogP3.44
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 46689931
(4-phenylphenyl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 16598631
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 42984956
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7434203
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46792069
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 41121739
(2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid
CID 120968720
(2-oxo-2-propan-2-yloxyethyl) 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46544375
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 34879550
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 55378904
3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
CID 107215557

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate (CID 41121857) is [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate is COc1ccc(C(=O)OCC(=O)c2cccc(C(F)(F)F)c2)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is ZHOFMDUQFIUJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO6S/c1-12(2)24-31(27,28)18-10-14(7-8-17(18)29-3)19(26)30-11-16(25)13-5-4-6-15(9-13)20(21,22)23/h4-10,12,24H,11H2,1-3H3.
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 459.44 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 41121857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).