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

C20H21FN4O6S — CID 55450272

IUPAC[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2noc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C20H21FN4O6S/c1-25(2)32(28,29)15-7-8-17(22-9-10-26)16(11-15)20(27)30-12-18-23-19(31-24-18)13-3-5-14(21)6-4-13/h3-8,11,22,26H,9-10,12H2,1-2H3
InChIKeyXZQCHFPHXQETLU-UHFFFAOYSA-N
MW464.48 g/mol
LogP1.89
Rot. Bonds9

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

[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate (PubChem CID 55450272) has the molecular formula C20H21FN4O6S and a molecular weight of 464.48 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
PubChem CID55450272
Molecular FormulaC20H21FN4O6S
Molecular Weight464.48 g/mol
Exact Mass464.12
IUPAC Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2noc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C20H21FN4O6S/c1-25(2)32(28,29)15-7-8-17(22-9-10-26)16(11-15)20(27)30-12-18-23-19(31-24-18)13-3-5-14(21)6-4-13/h3-8,11,22,26H,9-10,12H2,1-2H3
InChIKeyXZQCHFPHXQETLU-UHFFFAOYSA-N
XLogP1.89
TPSA134.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55730450
(4-aminoquinazolin-2-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55453529
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55493246
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 30166471
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(methylamino)benzoate
CID 55449116
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55448595
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 31273220
[2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55425029
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 30166145
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-bromo-1H-indole-3-carboxylate
CID 55449907
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate
CID 55496260
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate (CID 55450272) is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate is CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2noc(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
The InChIKey is XZQCHFPHXQETLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O6S/c1-25(2)32(28,29)15-7-8-17(22-9-10-26)16(11-15)20(27)30-12-18-23-19(31-24-18)13-3-5-14(21)6-4-13/h3-8,11,22,26H,9-10,12H2,1-2H3.
What are the key properties of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate has a molecular weight of 464.48 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 55450272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).