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

C20H20FNO5S — CID 7651160

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESO=C(CCS(=O)(=O)c1ccc(F)cc1)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H20FNO5S/c21-16-7-9-17(10-8-16)28(25,26)13-11-20(24)27-14-19(23)22-12-3-5-15-4-1-2-6-18(15)22/h1-2,4,6-10H,3,5,11-14H2
InChIKeyLAMJPTLCVUHUGO-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.51
Rot. Bonds6

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

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 7651160) has the molecular formula C20H20FNO5S and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
PubChem CID7651160
Molecular FormulaC20H20FNO5S
Molecular Weight405.45 g/mol
Exact Mass405.10
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESO=C(CCS(=O)(=O)c1ccc(F)cc1)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H20FNO5S/c21-16-7-9-17(10-8-16)28(25,26)13-11-20(24)27-14-19(23)22-12-3-5-15-4-1-2-6-18(15)22/h1-2,4,6-10H,3,5,11-14H2
InChIKeyLAMJPTLCVUHUGO-UHFFFAOYSA-N
XLogP2.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate (CID 7651160) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate is O=C(CCS(=O)(=O)c1ccc(F)cc1)OCC(=O)N1CCCc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is LAMJPTLCVUHUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO5S/c21-16-7-9-17(10-8-16)28(25,26)13-11-20(24)27-14-19(23)22-12-3-5-15-4-1-2-6-18(15)22/h1-2,4,6-10H,3,5,11-14H2.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 405.45 g/mol, XLogP of 2.51, 6 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-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 7651160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).