1-isoquinolin-5-yl-2-methylsulfonylethanone

C12H11NO3S — CID 55119378

IUPAC1-isoquinolin-5-yl-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)c1cccc2cnccc12
InChIInChI=1S/C12H11NO3S/c1-17(15,16)8-12(14)11-4-2-3-9-7-13-6-5-10(9)11/h2-7H,8H2,1H3
InChIKeyAWYKCVLGLPHJLP-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.46
Rot. Bonds3

About 1-isoquinolin-5-yl-2-methylsulfonylethanone

1-isoquinolin-5-yl-2-methylsulfonylethanone (PubChem CID 55119378) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-isoquinolin-5-yl-2-methylsulfonylethanone
PubChem CID55119378
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name1-isoquinolin-5-yl-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)c1cccc2cnccc12
InChIInChI=1S/C12H11NO3S/c1-17(15,16)8-12(14)11-4-2-3-9-7-13-6-5-10(9)11/h2-7H,8H2,1H3
InChIKeyAWYKCVLGLPHJLP-UHFFFAOYSA-N
XLogP1.46
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one
CID 116552118
1-isoquinolin-5-yl-2-methylsulfanylethanone
CID 62813335
1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one
CID 114970914
2-tert-butylsulfanyl-1-isoquinolin-5-ylethanone
CID 65133357
1-isoquinolin-5-yl-4-methylpentan-1-one
CID 62813326
4-hydroxy-1-isoquinolin-5-ylbutan-1-one
CID 106677466
4-chloro-1-isoquinolin-5-ylbutan-1-one
CID 66047534
2-(3,5-dimethylphenyl)-1-isoquinolin-5-ylethanone
CID 62813173
1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one
CID 116556574
N,N-diethylisoquinoline-5-carboxamide
CID 86202974
1-isoquinolin-5-yl-2-pyridin-2-ylethanone
CID 62812997
2-anilino-1-isoquinolin-5-ylethanone
CID 116555474

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-2-methylsulfonylethanone?
The IUPAC name of 1-isoquinolin-5-yl-2-methylsulfonylethanone (CID 55119378) is 1-isoquinolin-5-yl-2-methylsulfonylethanone.
What is the SMILES notation for 1-isoquinolin-5-yl-2-methylsulfonylethanone?
The canonical SMILES for 1-isoquinolin-5-yl-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)c1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-yl-2-methylsulfonylethanone?
The InChIKey is AWYKCVLGLPHJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-17(15,16)8-12(14)11-4-2-3-9-7-13-6-5-10(9)11/h2-7H,8H2,1H3.
What are the key properties of 1-isoquinolin-5-yl-2-methylsulfonylethanone?
1-isoquinolin-5-yl-2-methylsulfonylethanone has a molecular weight of 249.29 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-2-methylsulfonylethanone is sourced from PubChem (CID 55119378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).