2-amino-4-methylsulfonyl-1-quinolin-5-ylbutan-1-one

C14H16N2O3S — CID 116552040

IUPAC2-amino-4-methylsulfonyl-1-quinolin-5-ylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1cccc2ncccc12
InChIInChI=1S/C14H16N2O3S/c1-20(18,19)9-7-12(15)14(17)11-4-2-6-13-10(11)5-3-8-16-13/h2-6,8,12H,7,9,15H2,1H3
InChIKeyCBLVCGPDTCKEBD-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.18
Rot. Bonds5

About 2-amino-4-methylsulfonyl-1-quinolin-5-ylbutan-1-one

2-amino-4-methylsulfonyl-1-quinolin-5-ylbutan-1-one (PubChem CID 116552040) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-amino-4-methylsulfonyl-1-quinolin-5-ylbutan-1-one.

Molecular Properties

Compound Name2-amino-4-methylsulfonyl-1-quinolin-5-ylbutan-1-one
PubChem CID116552040
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-amino-4-methylsulfonyl-1-quinolin-5-ylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1cccc2ncccc12
InChIInChI=1S/C14H16N2O3S/c1-20(18,19)9-7-12(15)14(17)11-4-2-6-13-10(11)5-3-8-16-13/h2-6,8,12H,7,9,15H2,1H3
InChIKeyCBLVCGPDTCKEBD-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-3-phenyl-1-quinolin-5-ylpropan-1-one
CID 116552536
2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one
CID 116552118
6-amino-2-methyl-1-quinolin-5-ylheptan-1-one
CID 116574294
5-amino-1-quinolin-5-ylhexan-1-one
CID 116610193
(2R)-2-amino-2-phenyl-1-quinolin-5-ylethanone
CID 104891139
2-ethoxy-1-quinolin-5-ylbutan-1-one
CID 116707471
3-amino-2-phenyl-1-quinolin-5-ylpropan-1-one
CID 116567063
2-phenyl-1-quinolin-5-ylbutan-1-one
CID 115789663
N-(2-aminoethyl)-N-propan-2-ylquinoline-5-carboxamide
CID 55218818
4-ethylsulfonyl-1-quinolin-5-ylbutan-1-amine
CID 105152572
N-(4-hydroxypentyl)quinoline-5-carboxamide
CID 107300441
2,2-dimethyl-1-quinolin-5-ylpropan-1-one
CID 81220250

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonyl-1-quinolin-5-ylbutan-1-one?
The IUPAC name of 2-amino-4-methylsulfonyl-1-quinolin-5-ylbutan-1-one (CID 116552040) is 2-amino-4-methylsulfonyl-1-quinolin-5-ylbutan-1-one.
What is the SMILES notation for 2-amino-4-methylsulfonyl-1-quinolin-5-ylbutan-1-one?
The canonical SMILES for 2-amino-4-methylsulfonyl-1-quinolin-5-ylbutan-1-one is CS(=O)(=O)CCC(N)C(=O)c1cccc2ncccc12.
What is the InChIKey of 2-amino-4-methylsulfonyl-1-quinolin-5-ylbutan-1-one?
The InChIKey is CBLVCGPDTCKEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-20(18,19)9-7-12(15)14(17)11-4-2-6-13-10(11)5-3-8-16-13/h2-6,8,12H,7,9,15H2,1H3.
What are the key properties of 2-amino-4-methylsulfonyl-1-quinolin-5-ylbutan-1-one?
2-amino-4-methylsulfonyl-1-quinolin-5-ylbutan-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-4-methylsulfonyl-1-quinolin-5-ylbutan-1-one is sourced from PubChem (CID 116552040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).