4-[2-(ethenylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one

C26H22FNO3S — CID 159030164

IUPAC4-[2-(ethenylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one
SMILESC=CS(=O)(=O)Cc1cccc(Cc2ccc(F)cc2)c1-c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C26H22FNO3S/c1-3-32(30,31)17-20-8-6-7-19(15-18-11-13-21(27)14-12-18)25(20)24-16-28(2)26(29)23-10-5-4-9-22(23)24/h3-14,16H,1,15,17H2,2H3
InChIKeyJUUAWQXRDZBWIZ-UHFFFAOYSA-N
MW447.53 g/mol
LogP4.99
Rot. Bonds6

About 4-[2-(ethenylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one

4-[2-(ethenylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one (PubChem CID 159030164) has the molecular formula C26H22FNO3S and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-[2-(ethenylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(ethenylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one
PubChem CID159030164
Molecular FormulaC26H22FNO3S
Molecular Weight447.53 g/mol
Exact Mass447.13
IUPAC Name4-[2-(ethenylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one
SMILESC=CS(=O)(=O)Cc1cccc(Cc2ccc(F)cc2)c1-c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C26H22FNO3S/c1-3-32(30,31)17-20-8-6-7-19(15-18-11-13-21(27)14-12-18)25(20)24-16-28(2)26(29)23-10-5-4-9-22(23)24/h3-14,16H,1,15,17H2,2H3
InChIKeyJUUAWQXRDZBWIZ-UHFFFAOYSA-N
XLogP4.99
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethenylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-(ethenylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one (CID 159030164) is 4-[2-(ethenylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-(ethenylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-(ethenylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one is C=CS(=O)(=O)Cc1cccc(Cc2ccc(F)cc2)c1-c1cn(C)c(=O)c2ccccc12.
What is the InChIKey of 4-[2-(ethenylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one?
The InChIKey is JUUAWQXRDZBWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3S/c1-3-32(30,31)17-20-8-6-7-19(15-18-11-13-21(27)14-12-18)25(20)24-16-28(2)26(29)23-10-5-4-9-22(23)24/h3-14,16H,1,15,17H2,2H3.
What are the key properties of 4-[2-(ethenylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one?
4-[2-(ethenylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one has a molecular weight of 447.53 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethenylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 159030164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).