N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide

C17H15FN2O3S — CID 118022179

IUPACN-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide
SMILESCn1cc(-c2ccc(F)c(NS(C)(=O)=O)c2)c2ccccc2c1=O
InChIInChI=1S/C17H15FN2O3S/c1-20-10-14(12-5-3-4-6-13(12)17(20)21)11-7-8-15(18)16(9-11)19-24(2,22)23/h3-10,19H,1-2H3
InChIKeyXAFXJYMUTUHGGU-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.72
Rot. Bonds3

About N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide

N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide (PubChem CID 118022179) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide
PubChem CID118022179
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC NameN-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide
SMILESCn1cc(-c2ccc(F)c(NS(C)(=O)=O)c2)c2ccccc2c1=O
InChIInChI=1S/C17H15FN2O3S/c1-20-10-14(12-5-3-4-6-13(12)17(20)21)11-7-8-15(18)16(9-11)19-24(2,22)23/h3-10,19H,1-2H3
InChIKeyXAFXJYMUTUHGGU-UHFFFAOYSA-N
XLogP2.72
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide (CID 118022179) is N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide is Cn1cc(-c2ccc(F)c(NS(C)(=O)=O)c2)c2ccccc2c1=O.
What is the InChIKey of N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
The InChIKey is XAFXJYMUTUHGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c1-20-10-14(12-5-3-4-6-13(12)17(20)21)11-7-8-15(18)16(9-11)19-24(2,22)23/h3-10,19H,1-2H3.
What are the key properties of N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide has a molecular weight of 346.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 118022179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).