[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate

C20H19ClFN3O5S — CID 41071075

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C20H19ClFN3O5S/c1-3-25(4-2)31(27,28)15-9-10-17(22)16(11-15)20(26)29-12-18-23-24-19(30-18)13-5-7-14(21)8-6-13/h5-11H,3-4,12H2,1-2H3
InChIKeyHREBRZIKJADFSV-UHFFFAOYSA-N
MW467.91 g/mol
LogP3.92
Rot. Bonds8

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate (PubChem CID 41071075) has the molecular formula C20H19ClFN3O5S and a molecular weight of 467.91 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
PubChem CID41071075
Molecular FormulaC20H19ClFN3O5S
Molecular Weight467.91 g/mol
Exact Mass467.07
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C20H19ClFN3O5S/c1-3-25(4-2)31(27,28)15-9-10-17(22)16(11-15)20(26)29-12-18-23-24-19(30-18)13-5-7-14(21)8-6-13/h5-11H,3-4,12H2,1-2H3
InChIKeyHREBRZIKJADFSV-UHFFFAOYSA-N
XLogP3.92
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate (CID 41071075) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)c1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is HREBRZIKJADFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O5S/c1-3-25(4-2)31(27,28)15-9-10-17(22)16(11-15)20(26)29-12-18-23-24-19(30-18)13-5-7-14(21)8-6-13/h5-11H,3-4,12H2,1-2H3.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 467.91 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 41071075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).