5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one

C21H20F2N2O4S — CID 129114145

IUPAC5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one
SMILESCC(NCCS(C)(=O)=O)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1
InChIInChI=1S/C21H20F2N2O4S/c1-12(24-8-9-30(2,28)29)13-10-17(22)19(18(23)11-13)20(26)15-4-3-5-16-14(15)6-7-25-21(16)27/h3-7,10-12,24H,8-9H2,1-2H3,(H,25,27)
InChIKeyXKXPSJFXBONWFB-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.73
Rot. Bonds7

About 5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one

5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one (PubChem CID 129114145) has the molecular formula C21H20F2N2O4S and a molecular weight of 434.46 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one
PubChem CID129114145
Molecular FormulaC21H20F2N2O4S
Molecular Weight434.46 g/mol
Exact Mass434.11
IUPAC Name5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one
SMILESCC(NCCS(C)(=O)=O)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1
InChIInChI=1S/C21H20F2N2O4S/c1-12(24-8-9-30(2,28)29)13-10-17(22)19(18(23)11-13)20(26)15-4-3-5-16-14(15)6-7-25-21(16)27/h3-7,10-12,24H,8-9H2,1-2H3,(H,25,27)
InChIKeyXKXPSJFXBONWFB-UHFFFAOYSA-N
XLogP2.73
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one (CID 129114145) is 5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one is CC(NCCS(C)(=O)=O)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one?
The InChIKey is XKXPSJFXBONWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O4S/c1-12(24-8-9-30(2,28)29)13-10-17(22)19(18(23)11-13)20(26)15-4-3-5-16-14(15)6-7-25-21(16)27/h3-7,10-12,24H,8-9H2,1-2H3,(H,25,27).
What are the key properties of 5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one?
5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one has a molecular weight of 434.46 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 129114145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).