N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide

C18H18N2O3S — CID 118021984

IUPACN-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide
SMILESCc1ccc2c(=O)n(C)cc(-c3cccc(NS(C)(=O)=O)c3)c2c1
InChIInChI=1S/C18H18N2O3S/c1-12-7-8-15-16(9-12)17(11-20(2)18(15)21)13-5-4-6-14(10-13)19-24(3,22)23/h4-11,19H,1-3H3
InChIKeyYLQFVVLUOPIKAX-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.89
Rot. Bonds3

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

N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide (PubChem CID 118021984) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide
PubChem CID118021984
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide
SMILESCc1ccc2c(=O)n(C)cc(-c3cccc(NS(C)(=O)=O)c3)c2c1
InChIInChI=1S/C18H18N2O3S/c1-12-7-8-15-16(9-12)17(11-20(2)18(15)21)13-5-4-6-14(10-13)19-24(3,22)23/h4-11,19H,1-3H3
InChIKeyYLQFVVLUOPIKAX-UHFFFAOYSA-N
XLogP2.89
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide (CID 118021984) is N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide is Cc1ccc2c(=O)n(C)cc(-c3cccc(NS(C)(=O)=O)c3)c2c1.
What is the InChIKey of N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
The InChIKey is YLQFVVLUOPIKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12-7-8-15-16(9-12)17(11-20(2)18(15)21)13-5-4-6-14(10-13)19-24(3,22)23/h4-11,19H,1-3H3.
What are the key properties of N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide has a molecular weight of 342.42 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 118021984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).