N-[3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide

C17H15FN2O3S — CID 118021729

IUPACN-[3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide
SMILESCn1cc(-c2cccc(NS(C)(=O)=O)c2)c2ccc(F)cc2c1=O
InChIInChI=1S/C17H15FN2O3S/c1-20-10-16(14-7-6-12(18)9-15(14)17(20)21)11-4-3-5-13(8-11)19-24(2,22)23/h3-10,19H,1-2H3
InChIKeyMFOPWIKEBACCPZ-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.72
Rot. Bonds3

About N-[3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide

N-[3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide (PubChem CID 118021729) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is N-[3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide
PubChem CID118021729
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC NameN-[3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide
SMILESCn1cc(-c2cccc(NS(C)(=O)=O)c2)c2ccc(F)cc2c1=O
InChIInChI=1S/C17H15FN2O3S/c1-20-10-16(14-7-6-12(18)9-15(14)17(20)21)11-4-3-5-13(8-11)19-24(2,22)23/h3-10,19H,1-2H3
InChIKeyMFOPWIKEBACCPZ-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-[3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide (CID 118021729) is N-[3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide is Cn1cc(-c2cccc(NS(C)(=O)=O)c2)c2ccc(F)cc2c1=O.
What is the InChIKey of N-[3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
The InChIKey is MFOPWIKEBACCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c1-20-10-16(14-7-6-12(18)9-15(14)17(20)21)11-4-3-5-13(8-11)19-24(2,22)23/h3-10,19H,1-2H3.
What are the key properties of N-[3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
N-[3-(7-fluoro-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-[3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 118021729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).