1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one

C24H28N2O4S — CID 54074446

IUPAC1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OCCS(C)(=O)=O)cccc2c1Nc1c(C)cccc1C
InChIInChI=1S/C24H28N2O4S/c1-5-8-20(27)19-15-25-24-18(11-7-12-21(24)30-13-14-31(4,28)29)23(19)26-22-16(2)9-6-10-17(22)3/h6-7,9-12,15H,5,8,13-14H2,1-4H3,(H,25,26)
InChIKeyMIRWABUINKHZFG-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.00
Rot. Bonds9

About 1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one

1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one (PubChem CID 54074446) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
PubChem CID54074446
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OCCS(C)(=O)=O)cccc2c1Nc1c(C)cccc1C
InChIInChI=1S/C24H28N2O4S/c1-5-8-20(27)19-15-25-24-18(11-7-12-21(24)30-13-14-31(4,28)29)23(19)26-22-16(2)9-6-10-17(22)3/h6-7,9-12,15H,5,8,13-14H2,1-4H3,(H,25,26)
InChIKeyMIRWABUINKHZFG-UHFFFAOYSA-N
XLogP5.00
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one with MolForge

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Related Compounds

1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
CID 54279424
ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate
CID 10253105
1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one
CID 10449501
bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate
CID 154825435
bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate
CID 67785783
1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one
CID 10246288
1-[4-(2,6-dimethylanilino)-8-hydroxyquinolin-3-yl]propan-1-one
CID 10426158
1-[8-methyl-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10336037
1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 142628369
1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one
CID 10387749
1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one
CID 54548203
1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one
CID 10066839

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one (CID 54074446) is 1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(OCCS(C)(=O)=O)cccc2c1Nc1c(C)cccc1C.
What is the InChIKey of 1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one?
The InChIKey is MIRWABUINKHZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-5-8-20(27)19-15-25-24-18(11-7-12-21(24)30-13-14-31(4,28)29)23(19)26-22-16(2)9-6-10-17(22)3/h6-7,9-12,15H,5,8,13-14H2,1-4H3,(H,25,26).
What are the key properties of 1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one?
1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one has a molecular weight of 440.57 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 54074446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).