[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylsulfonylbenzoate

C19H19NO5S — CID 18081809

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C19H19NO5S/c1-26(23,24)16-9-4-7-15(12-16)19(22)25-13-18(21)20-11-5-8-14-6-2-3-10-17(14)20/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3
InChIKeyWIFWGQFQWNNYQJ-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.23
Rot. Bonds4

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylsulfonylbenzoate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylsulfonylbenzoate (PubChem CID 18081809) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
PubChem CID18081809
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C19H19NO5S/c1-26(23,24)16-9-4-7-15(12-16)19(22)25-13-18(21)20-11-5-8-14-6-2-3-10-17(14)20/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3
InChIKeyWIFWGQFQWNNYQJ-UHFFFAOYSA-N
XLogP2.23
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2585452
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzoate
CID 2361400
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604678
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9413223
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010543
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(3-acetylphenoxy)acetate
CID 7903078
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 51485336
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404793
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
CID 23802826
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18081812

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylsulfonylbenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylsulfonylbenzoate (CID 18081809) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylsulfonylbenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylsulfonylbenzoate is CS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCc3ccccc32)c1.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylsulfonylbenzoate?
The InChIKey is WIFWGQFQWNNYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-26(23,24)16-9-4-7-15(12-16)19(22)25-13-18(21)20-11-5-8-14-6-2-3-10-17(14)20/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylsulfonylbenzoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylsulfonylbenzoate has a molecular weight of 373.43 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 18081809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).