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

C17H15FN2O2S — CID 123537149

IUPACN-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide
SMILESCn1cc(-c2ccc(F)c(NS(C)=O)c2)c2ccccc2c1=O
InChIInChI=1S/C17H15FN2O2S/c1-20-10-14(12-5-3-4-6-13(12)17(20)21)11-7-8-15(18)16(9-11)19-23(2)22/h3-10,19H,1-2H3
InChIKeyKTWGJUYCYCRACK-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.05
Rot. Bonds3

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

N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide (PubChem CID 123537149) has the molecular formula C17H15FN2O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide
PubChem CID123537149
Molecular FormulaC17H15FN2O2S
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC NameN-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide
SMILESCn1cc(-c2ccc(F)c(NS(C)=O)c2)c2ccccc2c1=O
InChIInChI=1S/C17H15FN2O2S/c1-20-10-14(12-5-3-4-6-13(12)17(20)21)11-7-8-15(18)16(9-11)19-23(2)22/h3-10,19H,1-2H3
InChIKeyKTWGJUYCYCRACK-UHFFFAOYSA-N
XLogP3.05
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide?
The IUPAC name of N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide (CID 123537149) is N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide.
What is the SMILES notation for N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide?
The canonical SMILES for N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide is Cn1cc(-c2ccc(F)c(NS(C)=O)c2)c2ccccc2c1=O.
What is the InChIKey of N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide?
The InChIKey is KTWGJUYCYCRACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2S/c1-20-10-14(12-5-3-4-6-13(12)17(20)21)11-7-8-15(18)16(9-11)19-23(2)22/h3-10,19H,1-2H3.
What are the key properties of N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide?
N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide has a molecular weight of 330.38 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide is sourced from PubChem (CID 123537149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).