[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C20H19F3N2O5S — CID 29155171

IUPAC[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESNS(=O)(=O)c1ccc(CCNC(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H19F3N2O5S/c21-20(22,23)16-3-1-2-15(12-16)6-9-19(27)30-13-18(26)25-11-10-14-4-7-17(8-5-14)31(24,28)29/h1-9,12H,10-11,13H2,(H,25,26)(H2,24,28,29)/b9-6+
InChIKeyBETRTIZKBXKZPK-RMKNXTFCSA-N
MW456.44 g/mol
LogP2.27
Rot. Bonds8

About [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 29155171) has the molecular formula C20H19F3N2O5S and a molecular weight of 456.44 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID29155171
Molecular FormulaC20H19F3N2O5S
Molecular Weight456.44 g/mol
Exact Mass456.10
IUPAC Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESNS(=O)(=O)c1ccc(CCNC(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H19F3N2O5S/c21-20(22,23)16-3-1-2-15(12-16)6-9-19(27)30-13-18(26)25-11-10-14-4-7-17(8-5-14)31(24,28)29/h1-9,12H,10-11,13H2,(H,25,26)(H2,24,28,29)/b9-6+
InChIKeyBETRTIZKBXKZPK-RMKNXTFCSA-N
XLogP2.27
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767128
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 16595965
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 42967486
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
N-[2-(4-sulfamoylphenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 3640741
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 6218455
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571455
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021262
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate
CID 8759577
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7788234
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883145
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2364521

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 29155171) is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is BETRTIZKBXKZPK-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H19F3N2O5S/c21-20(22,23)16-3-1-2-15(12-16)6-9-19(27)30-13-18(26)25-11-10-14-4-7-17(8-5-14)31(24,28)29/h1-9,12H,10-11,13H2,(H,25,26)(H2,24,28,29)/b9-6+.
What are the key properties of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 456.44 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 29155171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).