4-ethylsulfonyl-3-[[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]methyl]benzonitrile

C20H15F3N2O3S — CID 118042884

IUPAC4-ethylsulfonyl-3-[[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]methyl]benzonitrile
SMILESCCS(=O)(=O)c1ccc(C#N)cc1Cn1ccc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C20H15F3N2O3S/c1-2-29(27,28)18-6-3-13(11-24)9-15(18)12-25-8-7-14-4-5-16(20(21,22)23)10-17(14)19(25)26/h3-10H,2,12H2,1H3
InChIKeyJWTXAQJRSCTZGF-UHFFFAOYSA-N
MW420.41 g/mol
LogP3.73
Rot. Bonds4

About 4-ethylsulfonyl-3-[[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]methyl]benzonitrile

4-ethylsulfonyl-3-[[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]methyl]benzonitrile (PubChem CID 118042884) has the molecular formula C20H15F3N2O3S and a molecular weight of 420.41 g/mol. Its IUPAC name is 4-ethylsulfonyl-3-[[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-ethylsulfonyl-3-[[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]methyl]benzonitrile
PubChem CID118042884
Molecular FormulaC20H15F3N2O3S
Molecular Weight420.41 g/mol
Exact Mass420.08
IUPAC Name4-ethylsulfonyl-3-[[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]methyl]benzonitrile
SMILESCCS(=O)(=O)c1ccc(C#N)cc1Cn1ccc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C20H15F3N2O3S/c1-2-29(27,28)18-6-3-13(11-24)9-15(18)12-25-8-7-14-4-5-16(20(21,22)23)10-17(14)19(25)26/h3-10H,2,12H2,1H3
InChIKeyJWTXAQJRSCTZGF-UHFFFAOYSA-N
XLogP3.73
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-3-[[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-ethylsulfonyl-3-[[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]methyl]benzonitrile (CID 118042884) is 4-ethylsulfonyl-3-[[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-ethylsulfonyl-3-[[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-ethylsulfonyl-3-[[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]methyl]benzonitrile is CCS(=O)(=O)c1ccc(C#N)cc1Cn1ccc2ccc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 4-ethylsulfonyl-3-[[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]methyl]benzonitrile?
The InChIKey is JWTXAQJRSCTZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3S/c1-2-29(27,28)18-6-3-13(11-24)9-15(18)12-25-8-7-14-4-5-16(20(21,22)23)10-17(14)19(25)26/h3-10H,2,12H2,1H3.
What are the key properties of 4-ethylsulfonyl-3-[[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]methyl]benzonitrile?
4-ethylsulfonyl-3-[[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]methyl]benzonitrile has a molecular weight of 420.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-3-[[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 118042884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).