1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one

C23H26N2O5S — CID 54279424

IUPAC1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OCCS(C)(=O)=O)cccc2c1Nc1ccccc1OC
InChIInChI=1S/C23H26N2O5S/c1-4-8-19(26)17-15-24-23-16(9-7-12-21(23)30-13-14-31(3,27)28)22(17)25-18-10-5-6-11-20(18)29-2/h5-7,9-12,15H,4,8,13-14H2,1-3H3,(H,24,25)
InChIKeyRPSZFKLQCRQSFM-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.39
Rot. Bonds10

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

1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one (PubChem CID 54279424) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
PubChem CID54279424
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OCCS(C)(=O)=O)cccc2c1Nc1ccccc1OC
InChIInChI=1S/C23H26N2O5S/c1-4-8-19(26)17-15-24-23-16(9-7-12-21(23)30-13-14-31(3,27)28)22(17)25-18-10-5-6-11-20(18)29-2/h5-7,9-12,15H,4,8,13-14H2,1-3H3,(H,24,25)
InChIKeyRPSZFKLQCRQSFM-UHFFFAOYSA-N
XLogP4.39
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
CID 54074446
1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one
CID 10246288
1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10405610
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-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 142628369
ethyl 8-methoxy-4-(2-methoxyanilino)quinoline-3-carboxylate;hydrochloride
CID 13038443
1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10473964
1-[8-methyl-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10336037
1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one
CID 10066839
1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride
CID 21274554
1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one
CID 54548203

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one (CID 54279424) is 1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(OCCS(C)(=O)=O)cccc2c1Nc1ccccc1OC.
What is the InChIKey of 1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one?
The InChIKey is RPSZFKLQCRQSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-4-8-19(26)17-15-24-23-16(9-7-12-21(23)30-13-14-31(3,27)28)22(17)25-18-10-5-6-11-20(18)29-2/h5-7,9-12,15H,4,8,13-14H2,1-3H3,(H,24,25).
What are the key properties of 1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one?
1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one has a molecular weight of 442.54 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 54279424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).