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

C18H18N2O3S — CID 118021773

IUPACN-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide
SMILESCN(c1cccc(-c2cn(C)c(=O)c3ccccc23)c1)S(C)(=O)=O
InChIInChI=1S/C18H18N2O3S/c1-19-12-17(15-9-4-5-10-16(15)18(19)21)13-7-6-8-14(11-13)20(2)24(3,22)23/h4-12H,1-3H3
InChIKeyDZHSWGPRDXQLDH-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.60
Rot. Bonds3

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

N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide (PubChem CID 118021773) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide
PubChem CID118021773
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide
SMILESCN(c1cccc(-c2cn(C)c(=O)c3ccccc23)c1)S(C)(=O)=O
InChIInChI=1S/C18H18N2O3S/c1-19-12-17(15-9-4-5-10-16(15)18(19)21)13-7-6-8-14(11-13)20(2)24(3,22)23/h4-12H,1-3H3
InChIKeyDZHSWGPRDXQLDH-UHFFFAOYSA-N
XLogP2.60
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide (CID 118021773) is N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide is CN(c1cccc(-c2cn(C)c(=O)c3ccccc23)c1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
The InChIKey is DZHSWGPRDXQLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-19-12-17(15-9-4-5-10-16(15)18(19)21)13-7-6-8-14(11-13)20(2)24(3,22)23/h4-12H,1-3H3.
What are the key properties of N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide has a molecular weight of 342.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 118021773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).