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

C20H22N2O5S — CID 7913053

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESO=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H22N2O5S/c23-19(22-14-6-8-16-7-4-5-11-18(16)22)15-27-20(24)12-13-21-28(25,26)17-9-2-1-3-10-17/h1-5,7,9-11,21H,6,8,12-15H2
InChIKeyXAIISFHOTWWWHP-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.88
Rot. Bonds7

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

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate (PubChem CID 7913053) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
PubChem CID7913053
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESO=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H22N2O5S/c23-19(22-14-6-8-16-7-4-5-11-18(16)22)15-27-20(24)12-13-21-28(25,26)17-9-2-1-3-10-17/h1-5,7,9-11,21H,6,8,12-15H2
InChIKeyXAIISFHOTWWWHP-UHFFFAOYSA-N
XLogP1.88
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 40691302
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-phenylacetate
CID 55319315
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]acetate
CID 7983051
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate
CID 46696044
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzoate
CID 2361400
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 5199971
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate
CID 8574767
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7827974
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2499682
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18081809
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132912

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate (CID 7913053) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate is O=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)N1CCCc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The InChIKey is XAIISFHOTWWWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c23-19(22-14-6-8-16-7-4-5-11-18(16)22)15-27-20(24)12-13-21-28(25,26)17-9-2-1-3-10-17/h1-5,7,9-11,21H,6,8,12-15H2.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate has a molecular weight of 402.47 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 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-(benzenesulfonamido)propanoate is sourced from PubChem (CID 7913053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).