(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate

C12H12FN3O5S — CID 30272893

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCc2nc(C)no2)c1
InChIInChI=1S/C12H12FN3O5S/c1-7-15-11(21-16-7)6-20-12(17)9-5-8(3-4-10(9)13)22(18,19)14-2/h3-5,14H,6H2,1-2H3
InChIKeyCIVIIRDAGRLIGZ-UHFFFAOYSA-N
MW329.31 g/mol
LogP0.78
Rot. Bonds5

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 30272893) has the molecular formula C12H12FN3O5S and a molecular weight of 329.31 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID30272893
Molecular FormulaC12H12FN3O5S
Molecular Weight329.31 g/mol
Exact Mass329.05
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCc2nc(C)no2)c1
InChIInChI=1S/C12H12FN3O5S/c1-7-15-11(21-16-7)6-20-12(17)9-5-8(3-4-10(9)13)22(18,19)14-2/h3-5,14H,6H2,1-2H3
InChIKeyCIVIIRDAGRLIGZ-UHFFFAOYSA-N
XLogP0.78
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18286547
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125497
(4-chlorophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125487
(4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 46663557
butyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18169512
(2-methoxy-5-methylphenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125525
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512416
(5-chloro-2-methoxyphenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125528
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 30026975
[2-(tert-butylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085308
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 55817809
[2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 34876926

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate (CID 30272893) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(F)c(C(=O)OCc2nc(C)no2)c1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is CIVIIRDAGRLIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O5S/c1-7-15-11(21-16-7)6-20-12(17)9-5-8(3-4-10(9)13)22(18,19)14-2/h3-5,14H,6H2,1-2H3.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate has a molecular weight of 329.31 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 30272893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).