1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one

C14H16N2O3S — CID 116603555

IUPAC1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)c1cc(N)c2ccccc2n1
InChIInChI=1S/C14H16N2O3S/c1-20(18,19)8-4-7-14(17)13-9-11(15)10-5-2-3-6-12(10)16-13/h2-3,5-6,9H,4,7-8H2,1H3,(H2,15,16)
InChIKeyRCJSEKFJSGCVSA-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.82
Rot. Bonds5

About 1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one

1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one (PubChem CID 116603555) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one
PubChem CID116603555
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)c1cc(N)c2ccccc2n1
InChIInChI=1S/C14H16N2O3S/c1-20(18,19)8-4-7-14(17)13-9-11(15)10-5-2-3-6-12(10)16-13/h2-3,5-6,9H,4,7-8H2,1H3,(H2,15,16)
InChIKeyRCJSEKFJSGCVSA-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-aminoquinolin-2-yl)nonan-1-one
CID 116603523
4-amino-N-(3-methylsulfonylpropyl)quinoline-2-carboxamide
CID 63375138
4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one
CID 114754641
1-(4-aminoquinolin-2-yl)but-3-yn-1-one
CID 116603510
4-aminoquinoline-2-carboxylic acid;hydrochloride
CID 171379335
4-methylsulfonyl-1-pyridin-2-ylbutan-1-one
CID 63192067
3-methylsulfonyl-1-quinolin-2-ylpropan-1-one
CID 63222455
4-amino-N-[2-(methylamino)-2-oxoethyl]quinoline-2-carboxamide
CID 63375489
4-amino-N-(2-amino-2-oxoethyl)-N-ethylquinoline-2-carboxamide
CID 103102039
4-amino-N-methyl-N-phenylquinoline-2-carboxamide
CID 63375205
4-amino-N-(2-methoxyethyl)-N-propan-2-ylquinoline-2-carboxamide
CID 82941455
4-amino-N-(2-amino-2-oxoethyl)-N-methylquinoline-2-carboxamide
CID 115349399

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one (CID 116603555) is 1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCCC(=O)c1cc(N)c2ccccc2n1.
What is the InChIKey of 1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is RCJSEKFJSGCVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-20(18,19)8-4-7-14(17)13-9-11(15)10-5-2-3-6-12(10)16-13/h2-3,5-6,9H,4,7-8H2,1H3,(H2,15,16).
What are the key properties of 1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one?
1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 292.36 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminoquinolin-2-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 116603555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).