[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate

C18H13ClF3N3O5S — CID 55373876

IUPAC[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H13ClF3N3O5S/c19-13-6-4-11(5-7-13)17-24-15(30-25-17)10-29-16(26)9-23-31(27,28)14-3-1-2-12(8-14)18(20,21)22/h1-8,23H,9-10H2
InChIKeyLHHXVPFHKPWGOR-UHFFFAOYSA-N
MW475.83 g/mol
LogP3.43
Rot. Bonds7

About [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate (PubChem CID 55373876) has the molecular formula C18H13ClF3N3O5S and a molecular weight of 475.83 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
PubChem CID55373876
Molecular FormulaC18H13ClF3N3O5S
Molecular Weight475.83 g/mol
Exact Mass475.02
IUPAC Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H13ClF3N3O5S/c19-13-6-4-11(5-7-13)17-24-15(30-25-17)10-29-16(26)9-23-31(27,28)14-3-1-2-12(8-14)18(20,21)22/h1-8,23H,9-10H2
InChIKeyLHHXVPFHKPWGOR-UHFFFAOYSA-N
XLogP3.43
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.83
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55324613
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46516721
[3-(trifluoromethyl)phenyl]methyl 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627562
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8521617
(3-carbamoylphenyl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55641591
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 29494232
N-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 83281652
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 24686770
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate
CID 29419408
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 46805218
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 16571689
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 32738664

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate (CID 55373876) is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The canonical SMILES for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate is O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The InChIKey is LHHXVPFHKPWGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O5S/c19-13-6-4-11(5-7-13)17-24-15(30-25-17)10-29-16(26)9-23-31(27,28)14-3-1-2-12(8-14)18(20,21)22/h1-8,23H,9-10H2.
What are the key properties of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate has a molecular weight of 475.83 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 55373876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).