[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate

C20H21FN2O5S — CID 9061466

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c(F)c1
InChIInChI=1S/C20H21FN2O5S/c1-13-5-7-17(16(21)10-13)22-19(24)12-28-20(25)15-6-8-18-14(11-15)4-3-9-23(18)29(2,26)27/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,24)
InChIKeyDBBQIRCVXJNLMG-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.64
Rot. Bonds5

About [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate (PubChem CID 9061466) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
PubChem CID9061466
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c(F)c1
InChIInChI=1S/C20H21FN2O5S/c1-13-5-7-17(16(21)10-13)22-19(24)12-28-20(25)15-6-8-18-14(11-15)4-3-9-23(18)29(2,26)27/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,24)
InChIKeyDBBQIRCVXJNLMG-UHFFFAOYSA-N
XLogP2.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate with MolForge

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061322
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 27564683
[2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061437
[2-(3-cyanoanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061336
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 27564653
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781013
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061608
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061360
[2-(4-acetylanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783508
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783564
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate
CID 40734538
[2-(4-ethylanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783468

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate (CID 9061466) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c(F)c1.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The InChIKey is DBBQIRCVXJNLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-13-5-7-17(16(21)10-13)22-19(24)12-28-20(25)15-6-8-18-14(11-15)4-3-9-23(18)29(2,26)27/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,24).
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate is sourced from PubChem (CID 9061466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).