dimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate

C19H16FN3O7S — CID 99802904

IUPACdimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NCc2noc(-c3cccc(F)c3)n2)c1
InChIInChI=1S/C19H16FN3O7S/c1-28-18(24)12-6-13(19(25)29-2)9-15(8-12)31(26,27)21-10-16-22-17(30-23-16)11-4-3-5-14(20)7-11/h3-9,21H,10H2,1-2H3
InChIKeyAVMWFXDKSWYNET-UHFFFAOYSA-N
MW449.42 g/mol
LogP1.93
Rot. Bonds7

About dimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate

dimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate (PubChem CID 99802904) has the molecular formula C19H16FN3O7S and a molecular weight of 449.42 g/mol. Its IUPAC name is dimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate
PubChem CID99802904
Molecular FormulaC19H16FN3O7S
Molecular Weight449.42 g/mol
Exact Mass449.07
IUPAC Namedimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NCc2noc(-c3cccc(F)c3)n2)c1
InChIInChI=1S/C19H16FN3O7S/c1-28-18(24)12-6-13(19(25)29-2)9-15(8-12)31(26,27)21-10-16-22-17(30-23-16)11-4-3-5-14(20)7-11/h3-9,21H,10H2,1-2H3
InChIKeyAVMWFXDKSWYNET-UHFFFAOYSA-N
XLogP1.93
TPSA137.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 99802899
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115079227
methyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate
CID 94008888
2-amino-N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpentanamide
CID 167782328
4-fluoro-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 50755693
2-(3-fluorophenyl)-N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]acetamide
CID 53049081
5-(3-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 42692369
N-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide
CID 50823083
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115079254
N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 100617450
3-[(4-fluoro-2-methylphenoxy)methyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
CID 42692377
3-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole
CID 86661559

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate (CID 99802904) is dimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NCc2noc(-c3cccc(F)c3)n2)c1.
What is the InChIKey of dimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate?
The InChIKey is AVMWFXDKSWYNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O7S/c1-28-18(24)12-6-13(19(25)29-2)9-15(8-12)31(26,27)21-10-16-22-17(30-23-16)11-4-3-5-14(20)7-11/h3-9,21H,10H2,1-2H3.
What are the key properties of dimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate has a molecular weight of 449.42 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 99802904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).