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

C16H14FN3O5S2 — CID 8988578

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nc(-c3ccsc3)no2)c1
InChIInChI=1S/C16H14FN3O5S2/c1-20(2)27(22,23)11-3-4-13(17)12(7-11)16(21)24-8-14-18-15(19-25-14)10-5-6-26-9-10/h3-7,9H,8H2,1-2H3
InChIKeyYDADVPKQGIOLIN-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.54
Rot. Bonds6

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

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 8988578) has the molecular formula C16H14FN3O5S2 and a molecular weight of 411.44 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID8988578
Molecular FormulaC16H14FN3O5S2
Molecular Weight411.44 g/mol
Exact Mass411.04
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nc(-c3ccsc3)no2)c1
InChIInChI=1S/C16H14FN3O5S2/c1-20(2)27(22,23)11-3-4-13(17)12(7-11)16(21)24-8-14-18-15(19-25-14)10-5-6-26-9-10/h3-7,9H,8H2,1-2H3
InChIKeyYDADVPKQGIOLIN-UHFFFAOYSA-N
XLogP2.54
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-Phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(dimethylsulfamoyl)benzoate
CID 2473124
4-({5-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-YL]-2-methylthiophen-3-YL}sulfonyl)morpholine
CID 50821999
Benzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate
CID 146293267
(3-Phenyl-1,2,4-oxadiazol-5-yl)methyl 3-methylthiophene-2-carboxylate
CID 7837751
(3-Phenyl-1,2,4-oxadiazol-5-yl)methyl 5-methylthiophene-2-carboxylate
CID 7838025
4-[5-(3-Phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonyl]morpholine
CID 129746359
[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 4880755
[3-(2-Methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(difluoromethylsulfonyl)benzoate
CID 7679723
(3-Phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 7680223
(3-Phenyl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976478
[3-(2-Methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-sulfamoylbenzoate
CID 8113006
(3-Thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-bromo-2-fluorobenzoate
CID 8181740

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 8988578) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate is CN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nc(-c3ccsc3)no2)c1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is YDADVPKQGIOLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O5S2/c1-20(2)27(22,23)11-3-4-13(17)12(7-11)16(21)24-8-14-18-15(19-25-14)10-5-6-26-9-10/h3-7,9H,8H2,1-2H3.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 411.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 8988578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).