[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

C23H25ClN2O6S — CID 42981628

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C23H25ClN2O6S/c24-19-10-9-17(13-21(19)33(29,30)25-14-18-7-4-12-31-18)23(28)32-15-22(27)26-11-3-6-16-5-1-2-8-20(16)26/h1-2,5,8-10,13,18,25H,3-4,6-7,11-12,14-15H2
InChIKeyQEGOJASOBLXTTM-UHFFFAOYSA-N
MW492.98 g/mol
LogP2.93
Rot. Bonds7

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 42981628) has the molecular formula C23H25ClN2O6S and a molecular weight of 492.98 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID42981628
Molecular FormulaC23H25ClN2O6S
Molecular Weight492.98 g/mol
Exact Mass492.11
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C23H25ClN2O6S/c24-19-10-9-17(13-21(19)33(29,30)25-14-18-7-4-12-31-18)23(28)32-15-22(27)26-11-3-6-16-5-1-2-8-20(16)26/h1-2,5,8-10,13,18,25H,3-4,6-7,11-12,14-15H2
InChIKeyQEGOJASOBLXTTM-UHFFFAOYSA-N
XLogP2.93
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.98
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42979910
2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42915582
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46607854
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 51922745
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43022228
4-chloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 55541273
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2R)-oxolan-2-yl]methylamino]ethanone
CID 1439765
(7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55476140
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42990518
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46787811
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 42981628) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is QEGOJASOBLXTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O6S/c24-19-10-9-17(13-21(19)33(29,30)25-14-18-7-4-12-31-18)23(28)32-15-22(27)26-11-3-6-16-5-1-2-8-20(16)26/h1-2,5,8-10,13,18,25H,3-4,6-7,11-12,14-15H2.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 492.98 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 42981628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).