4-methyl-6-(4-sulfonylbutoxy)-1H-quinolin-2-one

C14H15NO4S — CID 88752570

IUPAC4-methyl-6-(4-sulfonylbutoxy)-1H-quinolin-2-one
SMILESCc1cc(=O)[nH]c2ccc(OCCCC=S(=O)=O)cc12
InChIInChI=1S/C14H15NO4S/c1-10-8-14(16)15-13-5-4-11(9-12(10)13)19-6-2-3-7-20(17)18/h4-5,7-9H,2-3,6H2,1H3,(H,15,16)
InChIKeyCPXCHIJXRRYKAU-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.68
Rot. Bonds5

About 4-methyl-6-(4-sulfonylbutoxy)-1H-quinolin-2-one

4-methyl-6-(4-sulfonylbutoxy)-1H-quinolin-2-one (PubChem CID 88752570) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-methyl-6-(4-sulfonylbutoxy)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-methyl-6-(4-sulfonylbutoxy)-1H-quinolin-2-one
PubChem CID88752570
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name4-methyl-6-(4-sulfonylbutoxy)-1H-quinolin-2-one
SMILESCc1cc(=O)[nH]c2ccc(OCCCC=S(=O)=O)cc12
InChIInChI=1S/C14H15NO4S/c1-10-8-14(16)15-13-5-4-11(9-12(10)13)19-6-2-3-7-20(17)18/h4-5,7-9H,2-3,6H2,1H3,(H,15,16)
InChIKeyCPXCHIJXRRYKAU-UHFFFAOYSA-N
XLogP1.68
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methyl-6-(4-sulfinylbutoxy)-1H-quinolin-2-one;2-phenylbicyclo[3.1.0]hexa-1,3,5-triene
CID 88755312
1,4-dichlorobenzene;6-(4-sulfonylbutoxy)-1H-quinolin-2-one
CID 88753238
7-ethoxy-4-methyl-1H-quinolin-2-one
CID 121226556
quinoline;6-(4-sulfonylbutoxy)-1H-quinolin-2-one
CID 88758041
4-methyl-6-(4-quinolin-2-ylsulfonylbutoxy)-1H-quinolin-2-one
CID 20540120
6-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one
CID 13064804
4-(bromomethyl)-6-ethoxy-1H-quinolin-2-one
CID 83665775
2,7-diethoxy-10H-acridin-9-one
CID 163923657
6-ethoxy-2-methyl-4-oxo-1H-quinoline-3-carbaldehyde
CID 12594754
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
2-[(4-methyl-2-oxo-1H-quinolin-7-yl)oxy]ethyl 2-methylprop-2-enoate
CID 118662678
4-methyl-6-[[3-(4-oxopiperidine-1-carbonyl)phenyl]methoxy]-1H-quinolin-2-one
CID 46229958

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(4-sulfonylbutoxy)-1H-quinolin-2-one?
The IUPAC name of 4-methyl-6-(4-sulfonylbutoxy)-1H-quinolin-2-one (CID 88752570) is 4-methyl-6-(4-sulfonylbutoxy)-1H-quinolin-2-one.
What is the SMILES notation for 4-methyl-6-(4-sulfonylbutoxy)-1H-quinolin-2-one?
The canonical SMILES for 4-methyl-6-(4-sulfonylbutoxy)-1H-quinolin-2-one is Cc1cc(=O)[nH]c2ccc(OCCCC=S(=O)=O)cc12.
What is the InChIKey of 4-methyl-6-(4-sulfonylbutoxy)-1H-quinolin-2-one?
The InChIKey is CPXCHIJXRRYKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-10-8-14(16)15-13-5-4-11(9-12(10)13)19-6-2-3-7-20(17)18/h4-5,7-9H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-methyl-6-(4-sulfonylbutoxy)-1H-quinolin-2-one?
4-methyl-6-(4-sulfonylbutoxy)-1H-quinolin-2-one has a molecular weight of 293.34 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4-sulfonylbutoxy)-1H-quinolin-2-one is sourced from PubChem (CID 88752570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).