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

C21H24N2O5S — CID 9061322

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1C
InChIInChI=1S/C21H24N2O5S/c1-14-6-8-18(11-15(14)2)22-20(24)13-28-21(25)17-7-9-19-16(12-17)5-4-10-23(19)29(3,26)27/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,22,24)
InChIKeyJEVAMSLTLXGWBQ-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.81
Rot. Bonds5

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

[2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate (PubChem CID 9061322) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
PubChem CID9061322
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1C
InChIInChI=1S/C21H24N2O5S/c1-14-6-8-18(11-15(14)2)22-20(24)13-28-21(25)17-7-9-19-16(12-17)5-4-10-23(19)29(3,26)27/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,22,24)
InChIKeyJEVAMSLTLXGWBQ-UHFFFAOYSA-N
XLogP2.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061336
[2-(4-acetylanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783508
[2-(4-ethylanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783468
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061466
[2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061437
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385859
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385384
[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-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783564
2-methyl-5-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]benzoic acid
CID 119255068
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061468

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate (CID 9061322) is [2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The InChIKey is JEVAMSLTLXGWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-14-6-8-18(11-15(14)2)22-20(24)13-28-21(25)17-7-9-19-16(12-17)5-4-10-23(19)29(3,26)27/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,22,24).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate is sourced from PubChem (CID 9061322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).