N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide

C19H20N2O3S — CID 118022154

IUPACN-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccc(C)cc23)c1
InChIInChI=1S/C19H20N2O3S/c1-4-25(23,24)20-15-7-5-6-14(11-15)18-12-21(3)19(22)16-9-8-13(2)10-17(16)18/h5-12,20H,4H2,1-3H3
InChIKeyCQDOYWSBTOZUEB-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.28
Rot. Bonds4

About N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide

N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide (PubChem CID 118022154) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
PubChem CID118022154
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccc(C)cc23)c1
InChIInChI=1S/C19H20N2O3S/c1-4-25(23,24)20-15-7-5-6-14(11-15)18-12-21(3)19(22)16-9-8-13(2)10-17(16)18/h5-12,20H,4H2,1-3H3
InChIKeyCQDOYWSBTOZUEB-UHFFFAOYSA-N
XLogP3.28
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide (CID 118022154) is N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccc(C)cc23)c1.
What is the InChIKey of N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
The InChIKey is CQDOYWSBTOZUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-4-25(23,24)20-15-7-5-6-14(11-15)18-12-21(3)19(22)16-9-8-13(2)10-17(16)18/h5-12,20H,4H2,1-3H3.
What are the key properties of N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide has a molecular weight of 356.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 118022154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).