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

C18H18N2O3S — CID 118021977

IUPACN-[[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]methanesulfonamide
SMILESCn1cc(-c2cccc(CNS(C)(=O)=O)c2)c2ccccc2c1=O
InChIInChI=1S/C18H18N2O3S/c1-20-12-17(15-8-3-4-9-16(15)18(20)21)14-7-5-6-13(10-14)11-19-24(2,22)23/h3-10,12,19H,11H2,1-2H3
InChIKeyBZOKPFNDBIFYQS-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.25
Rot. Bonds4

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

N-[[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]methanesulfonamide (PubChem CID 118021977) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]methanesulfonamide
PubChem CID118021977
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-[[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]methanesulfonamide
SMILESCn1cc(-c2cccc(CNS(C)(=O)=O)c2)c2ccccc2c1=O
InChIInChI=1S/C18H18N2O3S/c1-20-12-17(15-8-3-4-9-16(15)18(20)21)14-7-5-6-13(10-14)11-19-24(2,22)23/h3-10,12,19H,11H2,1-2H3
InChIKeyBZOKPFNDBIFYQS-UHFFFAOYSA-N
XLogP2.25
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Aminomethyl)-2-isobutyl-1-oxo-4-phenyl-1,2-dihydroisoquinoline-6-carboxamide
CID 9928326
3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
CID 22175262
N-[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118021879
4-{4-[(2R)-2-fluoro-1-(propane-2-sulfonamido)propan-2-yl]phenyl}-N-methylbenzamide
CID 9952446
N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]methanesulfonamide
CID 1085031
4-phenylisoquinolin-1(2H)-one
CID 12407724
6-(3-Aminopropyl)-1-oxo-1,2-dihydrobenzo[h]isoquinoline-9-carboxamide
CID 15982885
US10023592, Example 29
CID 118021357
US10023592, Example 74
CID 118021398
US10023592, Example 28
CID 118021399
3-(1,2-Dihydro-2-methyl-1-oxo-4-isoquinolinyl)benzenesulfonamide
CID 118021721
N-ethyl-3-(2-methyl-1-oxo-isoquinolin-4-yl) benzenesulfonamide
CID 118021764

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]methanesulfonamide (CID 118021977) is N-[[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]methanesulfonamide is Cn1cc(-c2cccc(CNS(C)(=O)=O)c2)c2ccccc2c1=O.
What is the InChIKey of N-[[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]methanesulfonamide?
The InChIKey is BZOKPFNDBIFYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-20-12-17(15-8-3-4-9-16(15)18(20)21)14-7-5-6-13(10-14)11-19-24(2,22)23/h3-10,12,19H,11H2,1-2H3.
What are the key properties of N-[[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]methanesulfonamide?
N-[[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]methanesulfonamide has a molecular weight of 342.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 118021977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).