N-[3-(6-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide

C19H20N2O3S — CID 118021851

IUPACN-[3-(6-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide
SMILESCCc1ccc2c(=O)n(C)cc(-c3cccc(NS(C)(=O)=O)c3)c2c1
InChIInChI=1S/C19H20N2O3S/c1-4-13-8-9-16-17(10-13)18(12-21(2)19(16)22)14-6-5-7-15(11-14)20-25(3,23)24/h5-12,20H,4H2,1-3H3
InChIKeyZKPRCKAGIJBJRZ-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.14
Rot. Bonds4

About N-[3-(6-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide

N-[3-(6-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide (PubChem CID 118021851) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[3-(6-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(6-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide
PubChem CID118021851
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-[3-(6-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide
SMILESCCc1ccc2c(=O)n(C)cc(-c3cccc(NS(C)(=O)=O)c3)c2c1
InChIInChI=1S/C19H20N2O3S/c1-4-13-8-9-16-17(10-13)18(12-21(2)19(16)22)14-6-5-7-15(11-14)20-25(3,23)24/h5-12,20H,4H2,1-3H3
InChIKeyZKPRCKAGIJBJRZ-UHFFFAOYSA-N
XLogP3.14
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-(6-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide (CID 118021851) is N-[3-(6-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(6-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(6-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide is CCc1ccc2c(=O)n(C)cc(-c3cccc(NS(C)(=O)=O)c3)c2c1.
What is the InChIKey of N-[3-(6-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
The InChIKey is ZKPRCKAGIJBJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-4-13-8-9-16-17(10-13)18(12-21(2)19(16)22)14-6-5-7-15(11-14)20-25(3,23)24/h5-12,20H,4H2,1-3H3.
What are the key properties of N-[3-(6-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
N-[3-(6-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide has a molecular weight of 356.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 118021851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).