2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate

C20H18N2O5S — CID 8848396

IUPAC2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate
SMILESNS(=O)(=O)c1ccc(OCCOC(=O)/C=C/c2ccc3ccccc3n2)cc1
InChIInChI=1S/C20H18N2O5S/c21-28(24,25)18-10-8-17(9-11-18)26-13-14-27-20(23)12-7-16-6-5-15-3-1-2-4-19(15)22-16/h1-12H,13-14H2,(H2,21,24,25)/b12-7+
InChIKeyALGKGDWGKHLTQH-KPKJPENVSA-N
MW398.44 g/mol
LogP2.52
Rot. Bonds7

About 2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate

2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 8848396) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID8848396
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate
SMILESNS(=O)(=O)c1ccc(OCCOC(=O)/C=C/c2ccc3ccccc3n2)cc1
InChIInChI=1S/C20H18N2O5S/c21-28(24,25)18-10-8-17(9-11-18)26-13-14-27-20(23)12-7-16-6-5-15-3-1-2-4-19(15)22-16/h1-12H,13-14H2,(H2,21,24,25)/b12-7+
InChIKeyALGKGDWGKHLTQH-KPKJPENVSA-N
XLogP2.52
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of 2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate (CID 8848396) is 2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for 2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for 2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate is NS(=O)(=O)c1ccc(OCCOC(=O)/C=C/c2ccc3ccccc3n2)cc1.
What is the InChIKey of 2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is ALGKGDWGKHLTQH-KPKJPENVSA-N. The full InChI is InChI=1S/C20H18N2O5S/c21-28(24,25)18-10-8-17(9-11-18)26-13-14-27-20(23)12-7-16-6-5-15-3-1-2-4-19(15)22-16/h1-12H,13-14H2,(H2,21,24,25)/b12-7+.
What are the key properties of 2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate?
2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 398.44 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 8848396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).