2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one

C14H16N2O3S — CID 116552118

IUPAC2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1cccc2cnccc12
InChIInChI=1S/C14H16N2O3S/c1-20(18,19)8-6-13(15)14(17)12-4-2-3-10-9-16-7-5-11(10)12/h2-5,7,9,13H,6,8,15H2,1H3
InChIKeyMXSOJWCAWNWAMG-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.18
Rot. Bonds5

About 2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one

2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one (PubChem CID 116552118) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one
PubChem CID116552118
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1cccc2cnccc12
InChIInChI=1S/C14H16N2O3S/c1-20(18,19)8-6-13(15)14(17)12-4-2-3-10-9-16-7-5-11(10)12/h2-5,7,9,13H,6,8,15H2,1H3
InChIKeyMXSOJWCAWNWAMG-UHFFFAOYSA-N
XLogP1.18
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one
CID 116551972
1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one
CID 114970914
1-isoquinolin-5-yl-2-methylsulfonylethanone
CID 55119378
2-amino-1-isoquinolin-5-yl-3-phenylpropan-1-one
CID 116552610
1-isoquinolin-5-yl-2-methoxybutan-1-one
CID 116707361
1-isoquinolin-5-yl-4-methylpentan-1-one
CID 62813326
2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one
CID 116551916
1-isoquinolin-5-yl-2-methylsulfanylethanone
CID 62813335
N,N-diethylisoquinoline-5-carboxamide
CID 86202974
(4-aminophenyl)-isoquinolin-5-ylmethanone
CID 116548861
(2R)-2-amino-N-isoquinolin-5-ylpentanamide
CID 107568420
(1-aminocyclopropyl)-isoquinolin-5-ylmethanone
CID 116576743

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one (CID 116552118) is 2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCC(N)C(=O)c1cccc2cnccc12.
What is the InChIKey of 2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one?
The InChIKey is MXSOJWCAWNWAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-20(18,19)8-6-13(15)14(17)12-4-2-3-10-9-16-7-5-11(10)12/h2-5,7,9,13H,6,8,15H2,1H3.
What are the key properties of 2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one?
2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one has a molecular weight of 292.36 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 116552118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).