methyl 3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-5-(trifluoromethyl)benzoate

C13H12F3N3O6S — CID 167818249

IUPACmethyl 3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)NCCc2noc(=O)[nH]2)c1
InChIInChI=1S/C13H12F3N3O6S/c1-24-11(20)7-4-8(13(14,15)16)6-9(5-7)26(22,23)17-3-2-10-18-12(21)25-19-10/h4-6,17H,2-3H2,1H3,(H,18,19,21)
InChIKeyIBLSFYNGSNHYBE-UHFFFAOYSA-N
MW395.32 g/mol
LogP0.69
Rot. Bonds6

About methyl 3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-5-(trifluoromethyl)benzoate

methyl 3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-5-(trifluoromethyl)benzoate (PubChem CID 167818249) has the molecular formula C13H12F3N3O6S and a molecular weight of 395.32 g/mol. Its IUPAC name is methyl 3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-5-(trifluoromethyl)benzoate
PubChem CID167818249
Molecular FormulaC13H12F3N3O6S
Molecular Weight395.32 g/mol
Exact Mass395.04
IUPAC Namemethyl 3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)NCCc2noc(=O)[nH]2)c1
InChIInChI=1S/C13H12F3N3O6S/c1-24-11(20)7-4-8(13(14,15)16)6-9(5-7)26(22,23)17-3-2-10-18-12(21)25-19-10/h4-6,17H,2-3H2,1H3,(H,18,19,21)
InChIKeyIBLSFYNGSNHYBE-UHFFFAOYSA-N
XLogP0.69
TPSA131.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-5-(trifluoromethyl)benzoate (CID 167818249) is methyl 3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)NCCc2noc(=O)[nH]2)c1.
What is the InChIKey of methyl 3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-5-(trifluoromethyl)benzoate?
The InChIKey is IBLSFYNGSNHYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O6S/c1-24-11(20)7-4-8(13(14,15)16)6-9(5-7)26(22,23)17-3-2-10-18-12(21)25-19-10/h4-6,17H,2-3H2,1H3,(H,18,19,21).
What are the key properties of methyl 3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-5-(trifluoromethyl)benzoate?
methyl 3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-5-(trifluoromethyl)benzoate has a molecular weight of 395.32 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 167818249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).