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

C17H16N2O2S — CID 134310849

IUPACN-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide
SMILESCn1cc(-c2cccc(NS(C)=O)c2)c2ccccc2c1=O
InChIInChI=1S/C17H16N2O2S/c1-19-11-16(14-8-3-4-9-15(14)17(19)20)12-6-5-7-13(10-12)18-22(2)21/h3-11,18H,1-2H3
InChIKeyNBVFGJNOJABPGX-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.91
Rot. Bonds3

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

N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide (PubChem CID 134310849) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide
PubChem CID134310849
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide
SMILESCn1cc(-c2cccc(NS(C)=O)c2)c2ccccc2c1=O
InChIInChI=1S/C17H16N2O2S/c1-19-11-16(14-8-3-4-9-15(14)17(19)20)12-6-5-7-13(10-12)18-22(2)21/h3-11,18H,1-2H3
InChIKeyNBVFGJNOJABPGX-UHFFFAOYSA-N
XLogP2.91
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide?
The IUPAC name of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide (CID 134310849) is N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide.
What is the SMILES notation for N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide?
The canonical SMILES for N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide is Cn1cc(-c2cccc(NS(C)=O)c2)c2ccccc2c1=O.
What is the InChIKey of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide?
The InChIKey is NBVFGJNOJABPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-19-11-16(14-8-3-4-9-15(14)17(19)20)12-6-5-7-13(10-12)18-22(2)21/h3-11,18H,1-2H3.
What are the key properties of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide?
N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide has a molecular weight of 312.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide is sourced from PubChem (CID 134310849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).