[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate

C20H17N3O5S — CID 16607850

IUPAC[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESNS(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2cccc3cccnc23)c1
InChIInChI=1S/C20H17N3O5S/c21-29(26,27)17-8-2-7-16(12-17)23-18(24)13-28-19(25)10-9-15-5-1-4-14-6-3-11-22-20(14)15/h1-12H,13H2,(H,23,24)(H2,21,26,27)/b10-9+
InChIKeyPDRUGWVJUOYIFZ-MDZDMXLPSA-N
MW411.44 g/mol
LogP2.08
Rot. Bonds6

About [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16607850) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16607850
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESNS(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2cccc3cccnc23)c1
InChIInChI=1S/C20H17N3O5S/c21-29(26,27)17-8-2-7-16(12-17)23-18(24)13-28-19(25)10-9-15-5-1-4-14-6-3-11-22-20(14)15/h1-12H,13H2,(H,23,24)(H2,21,26,27)/b10-9+
InChIKeyPDRUGWVJUOYIFZ-MDZDMXLPSA-N
XLogP2.08
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate with MolForge

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Related Compounds

[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608277
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607710
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608276
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607705
[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607830
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608163
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617741
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648776
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 31828818
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607713
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607846

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16607850) is [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate is NS(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2cccc3cccnc23)c1.
What is the InChIKey of [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is PDRUGWVJUOYIFZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H17N3O5S/c21-29(26,27)17-8-2-7-16(12-17)23-18(24)13-28-19(25)10-9-15-5-1-4-14-6-3-11-22-20(14)15/h1-12H,13H2,(H,23,24)(H2,21,26,27)/b10-9+.
What are the key properties of [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 411.44 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16607850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).