N-benzyl-3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide

C23H20N2O3S — CID 118021622

IUPACN-benzyl-3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide
SMILESCn1cc(-c2cccc(S(=O)(=O)NCc3ccccc3)c2)c2ccccc2c1=O
InChIInChI=1S/C23H20N2O3S/c1-25-16-22(20-12-5-6-13-21(20)23(25)26)18-10-7-11-19(14-18)29(27,28)24-15-17-8-3-2-4-9-17/h2-14,16,24H,15H2,1H3
InChIKeyGNWSRCGEQJSQOE-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.68
Rot. Bonds5

About N-benzyl-3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide

N-benzyl-3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide (PubChem CID 118021622) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-benzyl-3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide
PubChem CID118021622
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC NameN-benzyl-3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide
SMILESCn1cc(-c2cccc(S(=O)(=O)NCc3ccccc3)c2)c2ccccc2c1=O
InChIInChI=1S/C23H20N2O3S/c1-25-16-22(20-12-5-6-13-21(20)23(25)26)18-10-7-11-19(14-18)29(27,28)24-15-17-8-3-2-4-9-17/h2-14,16,24H,15H2,1H3
InChIKeyGNWSRCGEQJSQOE-UHFFFAOYSA-N
XLogP3.68
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide?
The IUPAC name of N-benzyl-3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide (CID 118021622) is N-benzyl-3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide?
The canonical SMILES for N-benzyl-3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide is Cn1cc(-c2cccc(S(=O)(=O)NCc3ccccc3)c2)c2ccccc2c1=O.
What is the InChIKey of N-benzyl-3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide?
The InChIKey is GNWSRCGEQJSQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-25-16-22(20-12-5-6-13-21(20)23(25)26)18-10-7-11-19(14-18)29(27,28)24-15-17-8-3-2-4-9-17/h2-14,16,24H,15H2,1H3.
What are the key properties of N-benzyl-3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide?
N-benzyl-3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide has a molecular weight of 404.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide is sourced from PubChem (CID 118021622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).