4-(benzenesulfonylmethyl)-2-methylisoquinolin-1-one

C17H15NO3S — CID 10969024

IUPAC4-(benzenesulfonylmethyl)-2-methylisoquinolin-1-one
SMILESCn1cc(CS(=O)(=O)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C17H15NO3S/c1-18-11-13(15-9-5-6-10-16(15)17(18)19)12-22(20,21)14-7-3-2-4-8-14/h2-11H,12H2,1H3
InChIKeyXWBGHGKBUAZNKY-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.51
Rot. Bonds3

About 4-(benzenesulfonylmethyl)-2-methylisoquinolin-1-one

4-(benzenesulfonylmethyl)-2-methylisoquinolin-1-one (PubChem CID 10969024) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-2-methylisoquinolin-1-one
PubChem CID10969024
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name4-(benzenesulfonylmethyl)-2-methylisoquinolin-1-one
SMILESCn1cc(CS(=O)(=O)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C17H15NO3S/c1-18-11-13(15-9-5-6-10-16(15)17(18)19)12-22(20,21)14-7-3-2-4-8-14/h2-11H,12H2,1H3
InChIKeyXWBGHGKBUAZNKY-UHFFFAOYSA-N
XLogP2.51
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(benzenesulfonylmethyl)-2-methylisoquinolin-1-one 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 4-(benzenesulfonylmethyl)-2-methylisoquinolin-1-one?
The IUPAC name of 4-(benzenesulfonylmethyl)-2-methylisoquinolin-1-one (CID 10969024) is 4-(benzenesulfonylmethyl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-2-methylisoquinolin-1-one?
The canonical SMILES for 4-(benzenesulfonylmethyl)-2-methylisoquinolin-1-one is Cn1cc(CS(=O)(=O)c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 4-(benzenesulfonylmethyl)-2-methylisoquinolin-1-one?
The InChIKey is XWBGHGKBUAZNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-18-11-13(15-9-5-6-10-16(15)17(18)19)12-22(20,21)14-7-3-2-4-8-14/h2-11H,12H2,1H3.
What are the key properties of 4-(benzenesulfonylmethyl)-2-methylisoquinolin-1-one?
4-(benzenesulfonylmethyl)-2-methylisoquinolin-1-one has a molecular weight of 313.38 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 10969024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).