[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate

C21H21N3O5S — CID 2080193

IUPAC[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2n1
InChIInChI=1S/C21H21N3O5S/c1-14-12-18(17-4-2-3-5-19(17)24-14)21(26)29-13-20(25)23-11-10-15-6-8-16(9-7-15)30(22,27)28/h2-9,12H,10-11,13H2,1H3,(H,23,25)(H2,22,27,28)
InChIKeySJTOEQHWKVGAFO-UHFFFAOYSA-N
MW427.48 g/mol
LogP1.71
Rot. Bonds7

About [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate (PubChem CID 2080193) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate
PubChem CID2080193
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2n1
InChIInChI=1S/C21H21N3O5S/c1-14-12-18(17-4-2-3-5-19(17)24-14)21(26)29-13-20(25)23-11-10-15-6-8-16(9-7-15)30(22,27)28/h2-9,12H,10-11,13H2,1H3,(H,23,25)(H2,22,27,28)
InChIKeySJTOEQHWKVGAFO-UHFFFAOYSA-N
XLogP1.71
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-Ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2084031
[2-(Ethylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2089511
[2-(N-methylanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2417563
[2-Oxo-2-(propan-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 2427239
[2-oxo-2-(prop-2-enylamino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 3442697
[2-(methylamino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 3498238
[2-(Cyclopropylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 3652497
[2-(2-methylpropylamino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 4025382
[2-(Cyclopropylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 5028859
(2s)-1-Oxo-1-[(4-Sulfamoylphenyl)amino]propan-2-Yl (2s)-2-Methyl-1,2,3,4-Tetrahydroacridine-9-Carboxylate
CID 2307617
2-Oxo-2-[(4-Sulfamoylphenyl)amino]ethyl 7,8,9,10-Tetrahydro-6h-Cyclohepta[b]quinoline-11-Carboxylate
CID 4592055
[2-Oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] 2-methylquinoline-4-carboxylate
CID 2084851

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate (CID 2080193) is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2n1.
What is the InChIKey of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is SJTOEQHWKVGAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-14-12-18(17-4-2-3-5-19(17)24-14)21(26)29-13-20(25)23-11-10-15-6-8-16(9-7-15)30(22,27)28/h2-9,12H,10-11,13H2,1H3,(H,23,25)(H2,22,27,28).
What are the key properties of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate?
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 2080193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).