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

C20H16F3N3O6S — CID 30850285

IUPAC6-ethylsulfonyl-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccc(OC(F)(F)F)cc3)no1)C(=O)CO2
InChIInChI=1S/C20H16F3N3O6S/c1-2-33(28,29)14-7-8-16-15(9-14)26(18(27)11-30-16)10-17-24-19(25-32-17)12-3-5-13(6-4-12)31-20(21,22)23/h3-9H,2,10-11H2,1H3
InChIKeyYWFONSOXGKYNFV-UHFFFAOYSA-N
MW483.42 g/mol
LogP3.35
Rot. Bonds6

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

6-ethylsulfonyl-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 30850285) has the molecular formula C20H16F3N3O6S and a molecular weight of 483.42 g/mol. Its IUPAC name is 6-ethylsulfonyl-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-ethylsulfonyl-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID30850285
Molecular FormulaC20H16F3N3O6S
Molecular Weight483.42 g/mol
Exact Mass483.07
IUPAC Name6-ethylsulfonyl-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccc(OC(F)(F)F)cc3)no1)C(=O)CO2
InChIInChI=1S/C20H16F3N3O6S/c1-2-33(28,29)14-7-8-16-15(9-14)26(18(27)11-30-16)10-17-24-19(25-32-17)12-3-5-13(6-4-12)31-20(21,22)23/h3-9H,2,10-11H2,1H3
InChIKeyYWFONSOXGKYNFV-UHFFFAOYSA-N
XLogP3.35
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-ethylsulfonyl-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (CID 30850285) is 6-ethylsulfonyl-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-ethylsulfonyl-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-ethylsulfonyl-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccc(OC(F)(F)F)cc3)no1)C(=O)CO2.
What is the InChIKey of 6-ethylsulfonyl-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is YWFONSOXGKYNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O6S/c1-2-33(28,29)14-7-8-16-15(9-14)26(18(27)11-30-16)10-17-24-19(25-32-17)12-3-5-13(6-4-12)31-20(21,22)23/h3-9H,2,10-11H2,1H3.
What are the key properties of 6-ethylsulfonyl-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
6-ethylsulfonyl-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 483.42 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 30850285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).