6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

C20H16F3N3O5S — CID 53101115

IUPAC6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3cccc(C(F)(F)F)c3)no1)C(=O)CO2
InChIInChI=1S/C20H16F3N3O5S/c1-2-32(28,29)14-6-7-16-15(9-14)26(18(27)11-30-16)10-17-24-19(25-31-17)12-4-3-5-13(8-12)20(21,22)23/h3-9H,2,10-11H2,1H3
InChIKeyGKPUANUTXFOJJB-UHFFFAOYSA-N
MW467.43 g/mol
LogP3.47
Rot. Bonds5

About 6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 53101115) has the molecular formula C20H16F3N3O5S and a molecular weight of 467.43 g/mol. Its IUPAC name is 6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID53101115
Molecular FormulaC20H16F3N3O5S
Molecular Weight467.43 g/mol
Exact Mass467.08
IUPAC Name6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3cccc(C(F)(F)F)c3)no1)C(=O)CO2
InChIInChI=1S/C20H16F3N3O5S/c1-2-32(28,29)14-6-7-16-15(9-14)26(18(27)11-30-16)10-17-24-19(25-31-17)12-4-3-5-13(8-12)20(21,22)23/h3-9H,2,10-11H2,1H3
InChIKeyGKPUANUTXFOJJB-UHFFFAOYSA-N
XLogP3.47
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-ethylsulfonyl-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101113
4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one
CID 95917189
6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101092
1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroindole-6-sulfonamide
CID 86974733
4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one
CID 45498716
4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 30850272
5-pyrrolidin-1-ylsulfonyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one
CID 30175663
6-chloro-4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101060
6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 30850281
N-ethyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824524
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-7-sulfonamide
CID 53106576
4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 53127032

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (CID 53101115) is 6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3cccc(C(F)(F)F)c3)no1)C(=O)CO2.
What is the InChIKey of 6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is GKPUANUTXFOJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O5S/c1-2-32(28,29)14-6-7-16-15(9-14)26(18(27)11-30-16)10-17-24-19(25-31-17)12-4-3-5-13(8-12)20(21,22)23/h3-9H,2,10-11H2,1H3.
What are the key properties of 6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 467.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 53101115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).