3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazole

C19H11ClF6N2O3S — CID 2804148

IUPAC3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1nc(C=Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1)c1ccc(Cl)cc1
InChIInChI=1S/C19H11ClF6N2O3S/c20-14-2-4-15(5-3-14)32(29,30)10-17-27-16(28-31-17)6-1-11-7-12(18(21,22)23)9-13(8-11)19(24,25)26/h1-9H,10H2
InChIKeyRVJHUDUZTQETFM-UHFFFAOYSA-N
MW496.82 g/mol
LogP5.90
Rot. Bonds5

About 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazole

3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazole (PubChem CID 2804148) has the molecular formula C19H11ClF6N2O3S and a molecular weight of 496.82 g/mol. Its IUPAC name is 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazole
PubChem CID2804148
Molecular FormulaC19H11ClF6N2O3S
Molecular Weight496.82 g/mol
Exact Mass496.01
IUPAC Name3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1nc(C=Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1)c1ccc(Cl)cc1
InChIInChI=1S/C19H11ClF6N2O3S/c20-14-2-4-15(5-3-14)32(29,30)10-17-27-16(28-31-17)6-1-11-7-12(18(21,22)23)9-13(8-11)19(24,25)26/h1-9H,10H2
InChIKeyRVJHUDUZTQETFM-UHFFFAOYSA-N
XLogP5.90
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-(((4-Chlorophenyl)sulfonyl)methyl)-3-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazole
CID 30849573
3-(3-Chlorophenyl)-5-(((4-fluorophenyl)sulfonyl)methyl)-1,2,4-oxadiazole
CID 30849848
5-[(Benzenesulfonyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46377120
5-[(4-Fluorobenzenesulfonyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46377122
3-(2-Chlorophenyl)-5-[(2,4-dimethylbenzenesulfonyl)methyl]-1,2,4-oxadiazole
CID 30849069
5-[(4-Chlorobenzenesulfonyl)methyl]-3-phenyl-1,2,4-oxadiazole
CID 30849547
5-(((4-Chlorophenyl)sulfonyl)methyl)-3-(o-tolyl)-1,2,4-oxadiazole
CID 30849562
5-(((4-Chlorophenyl)sulfonyl)methyl)-3-(m-tolyl)-1,2,4-oxadiazole
CID 30849710
3-(3-Chlorophenyl)-5-((phenylsulfonyl)methyl)-1,2,4-oxadiazole
CID 30849847
5-[(Benzenesulfonyl)methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 50819753
(4-Chlorophenyl)-methyl-oxo-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-lambda6-sulfane
CID 153332446
(4-Chlorophenyl)-oxo-propan-2-yl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-lambda6-sulfane
CID 153332530

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazole (CID 2804148) is 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazole is O=S(=O)(Cc1nc(C=Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazole?
The InChIKey is RVJHUDUZTQETFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF6N2O3S/c20-14-2-4-15(5-3-14)32(29,30)10-17-27-16(28-31-17)6-1-11-7-12(18(21,22)23)9-13(8-11)19(24,25)26/h1-9H,10H2.
What are the key properties of 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazole?
3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazole has a molecular weight of 496.82 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2804148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).