2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone

C18H13F3N2O4S — CID 155193335

IUPAC2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
SMILESO=C(CS(=O)(=O)Cc1ccccc1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H13F3N2O4S/c19-18(20,21)17-22-16(23-27-17)14-8-6-13(7-9-14)15(24)11-28(25,26)10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyXURJATGLQRVWGJ-UHFFFAOYSA-N
MW410.37 g/mol
LogP3.55
Rot. Bonds6

About 2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone

2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone (PubChem CID 155193335) has the molecular formula C18H13F3N2O4S and a molecular weight of 410.37 g/mol. Its IUPAC name is 2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
PubChem CID155193335
Molecular FormulaC18H13F3N2O4S
Molecular Weight410.37 g/mol
Exact Mass410.05
IUPAC Name2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
SMILESO=C(CS(=O)(=O)Cc1ccccc1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H13F3N2O4S/c19-18(20,21)17-22-16(23-27-17)14-8-6-13(7-9-14)15(24)11-28(25,26)10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyXURJATGLQRVWGJ-UHFFFAOYSA-N
XLogP3.55
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 160570810
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
N-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71550949
2-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]acetic acid
CID 67881091
2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155193360
N-[(4-bromophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370000
N-methyl-N-(1,1,2,2,2-pentafluoroethylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370269
N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propanamide
CID 155192602
N-cyclopropyl-2-phenyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
CID 155768569
1,2-oxazol-5-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 150181087
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone
CID 146461707

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
The IUPAC name of 2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone (CID 155193335) is 2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone.
What is the SMILES notation for 2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
The canonical SMILES for 2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone is O=C(CS(=O)(=O)Cc1ccccc1)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
The InChIKey is XURJATGLQRVWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4S/c19-18(20,21)17-22-16(23-27-17)14-8-6-13(7-9-14)15(24)11-28(25,26)10-12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of 2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone has a molecular weight of 410.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone is sourced from PubChem (CID 155193335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).