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

C20H14FN3O5S2 — CID 16595134

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(OCc1nc(-c2ccc(F)cc2)no1)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C20H14FN3O5S2/c21-14-9-7-13(8-10-14)19-22-17(29-23-19)12-28-20(25)15-4-1-2-5-16(15)24-31(26,27)18-6-3-11-30-18/h1-11,24H,12H2
InChIKeyHTJHQZTYAQRGLL-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.09
Rot. Bonds7

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

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 16595134) has the molecular formula C20H14FN3O5S2 and a molecular weight of 459.48 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID16595134
Molecular FormulaC20H14FN3O5S2
Molecular Weight459.48 g/mol
Exact Mass459.04
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(OCc1nc(-c2ccc(F)cc2)no1)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C20H14FN3O5S2/c21-14-9-7-13(8-10-14)19-22-17(29-23-19)12-28-20(25)15-4-1-2-5-16(15)24-31(26,27)18-6-3-11-30-18/h1-11,24H,12H2
InChIKeyHTJHQZTYAQRGLL-UHFFFAOYSA-N
XLogP4.09
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate (CID 16595134) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate is O=C(OCc1nc(-c2ccc(F)cc2)no1)c1ccccc1NS(=O)(=O)c1cccs1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is HTJHQZTYAQRGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O5S2/c21-14-9-7-13(8-10-14)19-22-17(29-23-19)12-28-20(25)15-4-1-2-5-16(15)24-31(26,27)18-6-3-11-30-18/h1-11,24H,12H2.
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 459.48 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 16595134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).