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

C16H14N2O3S — CID 118021721

IUPAC3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide
SMILESCn1cc(-c2cccc(S(N)(=O)=O)c2)c2ccccc2c1=O
InChIInChI=1S/C16H14N2O3S/c1-18-10-15(13-7-2-3-8-14(13)16(18)19)11-5-4-6-12(9-11)22(17,20)21/h2-10H,1H3,(H2,17,20,21)
InChIKeyDCRFMICOXXWYLI-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.85
Rot. Bonds2

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

3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide (PubChem CID 118021721) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide
PubChem CID118021721
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide
SMILESCn1cc(-c2cccc(S(N)(=O)=O)c2)c2ccccc2c1=O
InChIInChI=1S/C16H14N2O3S/c1-18-10-15(13-7-2-3-8-14(13)16(18)19)11-5-4-6-12(9-11)22(17,20)21/h2-10H,1H3,(H2,17,20,21)
InChIKeyDCRFMICOXXWYLI-UHFFFAOYSA-N
XLogP1.85
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide?
The IUPAC name of 3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide (CID 118021721) is 3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide?
The canonical SMILES for 3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide is Cn1cc(-c2cccc(S(N)(=O)=O)c2)c2ccccc2c1=O.
What is the InChIKey of 3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide?
The InChIKey is DCRFMICOXXWYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-18-10-15(13-7-2-3-8-14(13)16(18)19)11-5-4-6-12(9-11)22(17,20)21/h2-10H,1H3,(H2,17,20,21).
What are the key properties of 3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide?
3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide has a molecular weight of 314.37 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1-oxoisoquinolin-4-yl)benzenesulfonamide is sourced from PubChem (CID 118021721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).