(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate

C18H16FN3O5S — CID 7976478

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C18H16FN3O5S/c1-22(2)28(24,25)13-8-9-15(19)14(10-13)18(23)26-11-16-20-17(21-27-16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyKCEMWQAZJWPLEE-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.48
Rot. Bonds6

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 7976478) has the molecular formula C18H16FN3O5S and a molecular weight of 405.41 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID7976478
Molecular FormulaC18H16FN3O5S
Molecular Weight405.41 g/mol
Exact Mass405.08
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C18H16FN3O5S/c1-22(2)28(24,25)13-8-9-15(19)14(10-13)18(23)26-11-16-20-17(21-27-16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyKCEMWQAZJWPLEE-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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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 7976478) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate is CN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nc(-c3ccccc3)no2)c1.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is KCEMWQAZJWPLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O5S/c1-22(2)28(24,25)13-8-9-15(19)14(10-13)18(23)26-11-16-20-17(21-27-16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate 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-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 7976478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).