[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylsulfamoyl)benzoate

C18H16FN3O5S — CID 4880755

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C18H16FN3O5S/c1-22(2)28(24,25)15-9-5-13(6-10-15)18(23)26-11-16-20-17(21-27-16)12-3-7-14(19)8-4-12/h3-10H,11H2,1-2H3
InChIKeyCISXYVHKAJZMTH-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.48
Rot. Bonds6

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylsulfamoyl)benzoate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 4880755) has the molecular formula C18H16FN3O5S and a molecular weight of 405.41 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylsulfamoyl)benzoate
PubChem CID4880755
Molecular FormulaC18H16FN3O5S
Molecular Weight405.41 g/mol
Exact Mass405.08
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C18H16FN3O5S/c1-22(2)28(24,25)15-9-5-13(6-10-15)18(23)26-11-16-20-17(21-27-16)12-3-7-14(19)8-4-12/h3-10H,11H2,1-2H3
InChIKeyCISXYVHKAJZMTH-UHFFFAOYSA-N
XLogP2.48
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 46392933
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CID 50835537
CID 50835537
CID 50835676
CID 50835676
CID 50835745
CID 50835745
CID 50835768
CID 50835768
CID 50835872
CID 50835872
CID 53130720
CID 53130720
CID 53130743
CID 53130743
CID 53130753
CID 53130753

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylsulfamoyl)benzoate (CID 4880755) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)cc1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is CISXYVHKAJZMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O5S/c1-22(2)28(24,25)15-9-5-13(6-10-15)18(23)26-11-16-20-17(21-27-16)12-3-7-14(19)8-4-12/h3-10H,11H2,1-2H3.
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylsulfamoyl)benzoate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 405.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 4880755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).