3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C19H13F3N4O4S — CID 166355688

IUPAC3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccc(-c2nc(Cc3ccno3)no2)c1
InChIInChI=1S/C19H13F3N4O4S/c20-19(21,22)13-4-2-5-14(10-13)26-31(27,28)16-6-1-3-12(9-16)18-24-17(25-30-18)11-15-7-8-23-29-15/h1-10,26H,11H2
InChIKeyGAUXADQZZUKJLV-UHFFFAOYSA-N
MW450.40 g/mol
LogP4.14
Rot. Bonds6

About 3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 166355688) has the molecular formula C19H13F3N4O4S and a molecular weight of 450.40 g/mol. Its IUPAC name is 3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID166355688
Molecular FormulaC19H13F3N4O4S
Molecular Weight450.40 g/mol
Exact Mass450.06
IUPAC Name3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccc(-c2nc(Cc3ccno3)no2)c1
InChIInChI=1S/C19H13F3N4O4S/c20-19(21,22)13-4-2-5-14(10-13)26-31(27,28)16-6-1-3-12(9-16)18-24-17(25-30-18)11-15-7-8-23-29-15/h1-10,26H,11H2
InChIKeyGAUXADQZZUKJLV-UHFFFAOYSA-N
XLogP4.14
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 166355688) is 3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccc(-c2nc(Cc3ccno3)no2)c1.
What is the InChIKey of 3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is GAUXADQZZUKJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O4S/c20-19(21,22)13-4-2-5-14(10-13)26-31(27,28)16-6-1-3-12(9-16)18-24-17(25-30-18)11-15-7-8-23-29-15/h1-10,26H,11H2.
What are the key properties of 3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 450.40 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 166355688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).