4-(3-ethylsulfonylphenyl)-2-methylisoquinolin-1-one

C18H17NO3S — CID 118022972

IUPAC4-(3-ethylsulfonylphenyl)-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C18H17NO3S/c1-3-23(21,22)14-8-6-7-13(11-14)17-12-19(2)18(20)16-10-5-4-9-15(16)17/h4-12H,3H2,1-2H3
InChIKeyQGTOMQGSYCMVJE-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.00
Rot. Bonds3

About 4-(3-ethylsulfonylphenyl)-2-methylisoquinolin-1-one

4-(3-ethylsulfonylphenyl)-2-methylisoquinolin-1-one (PubChem CID 118022972) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-(3-ethylsulfonylphenyl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-(3-ethylsulfonylphenyl)-2-methylisoquinolin-1-one
PubChem CID118022972
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name4-(3-ethylsulfonylphenyl)-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C18H17NO3S/c1-3-23(21,22)14-8-6-7-13(11-14)17-12-19(2)18(20)16-10-5-4-9-15(16)17/h4-12H,3H2,1-2H3
InChIKeyQGTOMQGSYCMVJE-UHFFFAOYSA-N
XLogP3.00
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfonylphenyl)-2-methylisoquinolin-1-one?
The IUPAC name of 4-(3-ethylsulfonylphenyl)-2-methylisoquinolin-1-one (CID 118022972) is 4-(3-ethylsulfonylphenyl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-(3-ethylsulfonylphenyl)-2-methylisoquinolin-1-one?
The canonical SMILES for 4-(3-ethylsulfonylphenyl)-2-methylisoquinolin-1-one is CCS(=O)(=O)c1cccc(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of 4-(3-ethylsulfonylphenyl)-2-methylisoquinolin-1-one?
The InChIKey is QGTOMQGSYCMVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-3-23(21,22)14-8-6-7-13(11-14)17-12-19(2)18(20)16-10-5-4-9-15(16)17/h4-12H,3H2,1-2H3.
What are the key properties of 4-(3-ethylsulfonylphenyl)-2-methylisoquinolin-1-one?
4-(3-ethylsulfonylphenyl)-2-methylisoquinolin-1-one has a molecular weight of 327.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfonylphenyl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 118022972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).