N-[3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide

C17H15FN2O2S — CID 123430651

IUPACN-[3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide
SMILESCn1cc(-c2cccc(NS(C)=O)c2)c2cc(F)ccc2c1=O
InChIInChI=1S/C17H15FN2O2S/c1-20-10-16(11-4-3-5-13(8-11)19-23(2)22)15-9-12(18)6-7-14(15)17(20)21/h3-10,19H,1-2H3
InChIKeyJCDGYUDDDUXYKN-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.05
Rot. Bonds3

About N-[3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide

N-[3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide (PubChem CID 123430651) has the molecular formula C17H15FN2O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is N-[3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide
PubChem CID123430651
Molecular FormulaC17H15FN2O2S
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC NameN-[3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide
SMILESCn1cc(-c2cccc(NS(C)=O)c2)c2cc(F)ccc2c1=O
InChIInChI=1S/C17H15FN2O2S/c1-20-10-16(11-4-3-5-13(8-11)19-23(2)22)15-9-12(18)6-7-14(15)17(20)21/h3-10,19H,1-2H3
InChIKeyJCDGYUDDDUXYKN-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-[3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide?
The IUPAC name of N-[3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide (CID 123430651) is N-[3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide.
What is the SMILES notation for N-[3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide?
The canonical SMILES for N-[3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide is Cn1cc(-c2cccc(NS(C)=O)c2)c2cc(F)ccc2c1=O.
What is the InChIKey of N-[3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide?
The InChIKey is JCDGYUDDDUXYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2S/c1-20-10-16(11-4-3-5-13(8-11)19-23(2)22)15-9-12(18)6-7-14(15)17(20)21/h3-10,19H,1-2H3.
What are the key properties of N-[3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide?
N-[3-(6-fluoro-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-[3-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide is sourced from PubChem (CID 123430651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).