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

C17H15ClN2O3S — CID 118022116

IUPACN-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide
SMILESCn1cc(-c2cc(NS(C)(=O)=O)ccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C17H15ClN2O3S/c1-20-10-15(12-5-3-4-6-13(12)17(20)21)14-9-11(7-8-16(14)18)19-24(2,22)23/h3-10,19H,1-2H3
InChIKeyMNXOFEWTOALUMC-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.23
Rot. Bonds3

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

N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide (PubChem CID 118022116) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide
PubChem CID118022116
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC NameN-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide
SMILESCn1cc(-c2cc(NS(C)(=O)=O)ccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C17H15ClN2O3S/c1-20-10-15(12-5-3-4-6-13(12)17(20)21)14-9-11(7-8-16(14)18)19-24(2,22)23/h3-10,19H,1-2H3
InChIKeyMNXOFEWTOALUMC-UHFFFAOYSA-N
XLogP3.23
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide (CID 118022116) is N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide is Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Cl)c2ccccc2c1=O.
What is the InChIKey of N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
The InChIKey is MNXOFEWTOALUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-20-10-15(12-5-3-4-6-13(12)17(20)21)14-9-11(7-8-16(14)18)19-24(2,22)23/h3-10,19H,1-2H3.
What are the key properties of N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide?
N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide has a molecular weight of 362.84 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 118022116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).