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

C19H16F3N3O5S — CID 46516721

IUPAC[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIInChI=1S/C19H16F3N3O5S/c1-12-2-8-15(9-3-12)31(27,28)23-10-17(26)29-11-16-24-18(25-30-16)13-4-6-14(7-5-13)19(20,21)22/h2-9,23H,10-11H2,1H3
InChIKeyPJFCMTRDBQIWJU-UHFFFAOYSA-N
MW455.41 g/mol
LogP3.09
Rot. Bonds7

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

[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 46516721) has the molecular formula C19H16F3N3O5S and a molecular weight of 455.41 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID46516721
Molecular FormulaC19H16F3N3O5S
Molecular Weight455.41 g/mol
Exact Mass455.08
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIInChI=1S/C19H16F3N3O5S/c1-12-2-8-15(9-3-12)31(27,28)23-10-17(26)29-11-16-24-18(25-30-16)13-4-6-14(7-5-13)19(20,21)22/h2-9,23H,10-11H2,1H3
InChIKeyPJFCMTRDBQIWJU-UHFFFAOYSA-N
XLogP3.09
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55373876
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)acetate
CID 46517032
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55324613
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate
CID 42982566
2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid
CID 142094910
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55529702
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55529908
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylbenzenesulfonamide
CID 110293556
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 32738664
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-carbamoylbenzoate
CID 32864538
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 29494232
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate
CID 55999350

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate (CID 46516721) is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is PJFCMTRDBQIWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O5S/c1-12-2-8-15(9-3-12)31(27,28)23-10-17(26)29-11-16-24-18(25-30-16)13-4-6-14(7-5-13)19(20,21)22/h2-9,23H,10-11H2,1H3.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 455.41 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 46516721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).