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

C26H21F2NO3S — CID 159908602

IUPAC4-[2-[(2,4-difluorophenyl)methyl]-6-(ethenylsulfonylmethyl)phenyl]-2-methylisoquinolin-1-one
SMILESC=CS(=O)(=O)Cc1cccc(Cc2ccc(F)cc2F)c1-c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C26H21F2NO3S/c1-3-33(31,32)16-19-8-6-7-18(13-17-11-12-20(27)14-24(17)28)25(19)23-15-29(2)26(30)22-10-5-4-9-21(22)23/h3-12,14-15H,1,13,16H2,2H3
InChIKeyNWWUPFQXHHCYQZ-UHFFFAOYSA-N
MW465.52 g/mol
LogP5.13
Rot. Bonds6

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

4-[2-[(2,4-difluorophenyl)methyl]-6-(ethenylsulfonylmethyl)phenyl]-2-methylisoquinolin-1-one (PubChem CID 159908602) has the molecular formula C26H21F2NO3S and a molecular weight of 465.52 g/mol. Its IUPAC name is 4-[2-[(2,4-difluorophenyl)methyl]-6-(ethenylsulfonylmethyl)phenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-[(2,4-difluorophenyl)methyl]-6-(ethenylsulfonylmethyl)phenyl]-2-methylisoquinolin-1-one
PubChem CID159908602
Molecular FormulaC26H21F2NO3S
Molecular Weight465.52 g/mol
Exact Mass465.12
IUPAC Name4-[2-[(2,4-difluorophenyl)methyl]-6-(ethenylsulfonylmethyl)phenyl]-2-methylisoquinolin-1-one
SMILESC=CS(=O)(=O)Cc1cccc(Cc2ccc(F)cc2F)c1-c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C26H21F2NO3S/c1-3-33(31,32)16-19-8-6-7-18(13-17-11-12-20(27)14-24(17)28)25(19)23-15-29(2)26(30)22-10-5-4-9-21(22)23/h3-12,14-15H,1,13,16H2,2H3
InChIKeyNWWUPFQXHHCYQZ-UHFFFAOYSA-N
XLogP5.13
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,4-difluorophenyl)methyl]-6-(ethenylsulfonylmethyl)phenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-[(2,4-difluorophenyl)methyl]-6-(ethenylsulfonylmethyl)phenyl]-2-methylisoquinolin-1-one (CID 159908602) is 4-[2-[(2,4-difluorophenyl)methyl]-6-(ethenylsulfonylmethyl)phenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-[(2,4-difluorophenyl)methyl]-6-(ethenylsulfonylmethyl)phenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-[(2,4-difluorophenyl)methyl]-6-(ethenylsulfonylmethyl)phenyl]-2-methylisoquinolin-1-one is C=CS(=O)(=O)Cc1cccc(Cc2ccc(F)cc2F)c1-c1cn(C)c(=O)c2ccccc12.
What is the InChIKey of 4-[2-[(2,4-difluorophenyl)methyl]-6-(ethenylsulfonylmethyl)phenyl]-2-methylisoquinolin-1-one?
The InChIKey is NWWUPFQXHHCYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO3S/c1-3-33(31,32)16-19-8-6-7-18(13-17-11-12-20(27)14-24(17)28)25(19)23-15-29(2)26(30)22-10-5-4-9-21(22)23/h3-12,14-15H,1,13,16H2,2H3.
What are the key properties of 4-[2-[(2,4-difluorophenyl)methyl]-6-(ethenylsulfonylmethyl)phenyl]-2-methylisoquinolin-1-one?
4-[2-[(2,4-difluorophenyl)methyl]-6-(ethenylsulfonylmethyl)phenyl]-2-methylisoquinolin-1-one has a molecular weight of 465.52 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,4-difluorophenyl)methyl]-6-(ethenylsulfonylmethyl)phenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 159908602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).