N-[5-(5-amino-2-methyl-1-oxoisoquinolin-4-yl)-2-methylphenyl]methanesulfonamide;ethane

C20H25N3O3S — CID 145148312

IUPACN-[5-(5-amino-2-methyl-1-oxoisoquinolin-4-yl)-2-methylphenyl]methanesulfonamide;ethane
SMILESCC.Cc1ccc(-c2cn(C)c(=O)c3cccc(N)c23)cc1NS(C)(=O)=O
InChIInChI=1S/C18H19N3O3S.C2H6/c1-11-7-8-12(9-16(11)20-25(3,23)24)14-10-21(2)18(22)13-5-4-6-15(19)17(13)14;1-2/h4-10,20H,19H2,1-3H3;1-2H3
InChIKeyVKKGLSJPIGIYJC-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.49
Rot. Bonds3

About N-[5-(5-amino-2-methyl-1-oxoisoquinolin-4-yl)-2-methylphenyl]methanesulfonamide;ethane

N-[5-(5-amino-2-methyl-1-oxoisoquinolin-4-yl)-2-methylphenyl]methanesulfonamide;ethane (PubChem CID 145148312) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-[5-(5-amino-2-methyl-1-oxoisoquinolin-4-yl)-2-methylphenyl]methanesulfonamide;ethane.

Molecular Properties

Compound NameN-[5-(5-amino-2-methyl-1-oxoisoquinolin-4-yl)-2-methylphenyl]methanesulfonamide;ethane
PubChem CID145148312
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN-[5-(5-amino-2-methyl-1-oxoisoquinolin-4-yl)-2-methylphenyl]methanesulfonamide;ethane
SMILESCC.Cc1ccc(-c2cn(C)c(=O)c3cccc(N)c23)cc1NS(C)(=O)=O
InChIInChI=1S/C18H19N3O3S.C2H6/c1-11-7-8-12(9-16(11)20-25(3,23)24)14-10-21(2)18(22)13-5-4-6-15(19)17(13)14;1-2/h4-10,20H,19H2,1-3H3;1-2H3
InChIKeyVKKGLSJPIGIYJC-UHFFFAOYSA-N
XLogP3.49
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-amino-2-methyl-1-oxoisoquinolin-4-yl)-2-methylphenyl]methanesulfonamide;ethane?
The IUPAC name of N-[5-(5-amino-2-methyl-1-oxoisoquinolin-4-yl)-2-methylphenyl]methanesulfonamide;ethane (CID 145148312) is N-[5-(5-amino-2-methyl-1-oxoisoquinolin-4-yl)-2-methylphenyl]methanesulfonamide;ethane.
What is the SMILES notation for N-[5-(5-amino-2-methyl-1-oxoisoquinolin-4-yl)-2-methylphenyl]methanesulfonamide;ethane?
The canonical SMILES for N-[5-(5-amino-2-methyl-1-oxoisoquinolin-4-yl)-2-methylphenyl]methanesulfonamide;ethane is CC.Cc1ccc(-c2cn(C)c(=O)c3cccc(N)c23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-(5-amino-2-methyl-1-oxoisoquinolin-4-yl)-2-methylphenyl]methanesulfonamide;ethane?
The InChIKey is VKKGLSJPIGIYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S.C2H6/c1-11-7-8-12(9-16(11)20-25(3,23)24)14-10-21(2)18(22)13-5-4-6-15(19)17(13)14;1-2/h4-10,20H,19H2,1-3H3;1-2H3.
What are the key properties of N-[5-(5-amino-2-methyl-1-oxoisoquinolin-4-yl)-2-methylphenyl]methanesulfonamide;ethane?
N-[5-(5-amino-2-methyl-1-oxoisoquinolin-4-yl)-2-methylphenyl]methanesulfonamide;ethane has a molecular weight of 387.51 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-amino-2-methyl-1-oxoisoquinolin-4-yl)-2-methylphenyl]methanesulfonamide;ethane is sourced from PubChem (CID 145148312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).