N-[[5-(3,4-dimethoxyphenyl)isoquinolin-8-yl]methyl]methanesulfonamide

C19H20N2O4S — CID 42797580

IUPACN-[[5-(3,4-dimethoxyphenyl)isoquinolin-8-yl]methyl]methanesulfonamide
SMILESCOc1ccc(-c2ccc(CNS(C)(=O)=O)c3cnccc23)cc1OC
InChIInChI=1S/C19H20N2O4S/c1-24-18-7-5-13(10-19(18)25-2)15-6-4-14(11-21-26(3,22)23)17-12-20-9-8-16(15)17/h4-10,12,21H,11H2,1-3H3
InChIKeyORNSXLPSNQGVAY-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.97
Rot. Bonds6

About N-[[5-(3,4-dimethoxyphenyl)isoquinolin-8-yl]methyl]methanesulfonamide

N-[[5-(3,4-dimethoxyphenyl)isoquinolin-8-yl]methyl]methanesulfonamide (PubChem CID 42797580) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[[5-(3,4-dimethoxyphenyl)isoquinolin-8-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-(3,4-dimethoxyphenyl)isoquinolin-8-yl]methyl]methanesulfonamide
PubChem CID42797580
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC NameN-[[5-(3,4-dimethoxyphenyl)isoquinolin-8-yl]methyl]methanesulfonamide
SMILESCOc1ccc(-c2ccc(CNS(C)(=O)=O)c3cnccc23)cc1OC
InChIInChI=1S/C19H20N2O4S/c1-24-18-7-5-13(10-19(18)25-2)15-6-4-14(11-21-26(3,22)23)17-12-20-9-8-16(15)17/h4-10,12,21H,11H2,1-3H3
InChIKeyORNSXLPSNQGVAY-UHFFFAOYSA-N
XLogP2.97
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dimethoxyphenyl)isoquinolin-8-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-(3,4-dimethoxyphenyl)isoquinolin-8-yl]methyl]methanesulfonamide (CID 42797580) is N-[[5-(3,4-dimethoxyphenyl)isoquinolin-8-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-(3,4-dimethoxyphenyl)isoquinolin-8-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-(3,4-dimethoxyphenyl)isoquinolin-8-yl]methyl]methanesulfonamide is COc1ccc(-c2ccc(CNS(C)(=O)=O)c3cnccc23)cc1OC.
What is the InChIKey of N-[[5-(3,4-dimethoxyphenyl)isoquinolin-8-yl]methyl]methanesulfonamide?
The InChIKey is ORNSXLPSNQGVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-24-18-7-5-13(10-19(18)25-2)15-6-4-14(11-21-26(3,22)23)17-12-20-9-8-16(15)17/h4-10,12,21H,11H2,1-3H3.
What are the key properties of N-[[5-(3,4-dimethoxyphenyl)isoquinolin-8-yl]methyl]methanesulfonamide?
N-[[5-(3,4-dimethoxyphenyl)isoquinolin-8-yl]methyl]methanesulfonamide has a molecular weight of 372.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dimethoxyphenyl)isoquinolin-8-yl]methyl]methanesulfonamide is sourced from PubChem (CID 42797580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).