5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C22H17F3N2O6S — CID 53077015

IUPAC5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)o2)cc1OC
InChIInChI=1S/C22H17F3N2O6S/c1-30-17-9-7-16(11-19(17)31-2)34(28,29)12-15-6-8-18(32-15)21-26-20(27-33-21)13-4-3-5-14(10-13)22(23,24)25/h3-11H,12H2,1-2H3
InChIKeyGPFIJQJKSOKKQA-UHFFFAOYSA-N
MW494.45 g/mol
LogP5.01
Rot. Bonds7

About 5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 53077015) has the molecular formula C22H17F3N2O6S and a molecular weight of 494.45 g/mol. Its IUPAC name is 5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID53077015
Molecular FormulaC22H17F3N2O6S
Molecular Weight494.45 g/mol
Exact Mass494.08
IUPAC Name5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)o2)cc1OC
InChIInChI=1S/C22H17F3N2O6S/c1-30-17-9-7-16(11-19(17)31-2)34(28,29)12-15-6-8-18(32-15)21-26-20(27-33-21)13-4-3-5-14(10-13)22(23,24)25/h3-11H,12H2,1-2H3
InChIKeyGPFIJQJKSOKKQA-UHFFFAOYSA-N
XLogP5.01
TPSA104.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 53077015) is 5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is COc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)o2)cc1OC.
What is the InChIKey of 5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is GPFIJQJKSOKKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O6S/c1-30-17-9-7-16(11-19(17)31-2)34(28,29)12-15-6-8-18(32-15)21-26-20(27-33-21)13-4-3-5-14(10-13)22(23,24)25/h3-11H,12H2,1-2H3.
What are the key properties of 5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 494.45 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,4-dimethoxyphenyl)sulfonylmethyl]furan-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 53077015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).