[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C19H18Cl2N2O5S — CID 42967486

IUPAC[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESNS(=O)(=O)c1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H18Cl2N2O5S/c20-16-7-3-14(11-17(16)21)4-8-19(25)28-12-18(24)23-10-9-13-1-5-15(6-2-13)29(22,26)27/h1-8,11H,9-10,12H2,(H,23,24)(H2,22,26,27)/b8-4+
InChIKeyUXIVSPAMMGNEAA-XBXARRHUSA-N
MW457.34 g/mol
LogP2.56
Rot. Bonds8

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

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 42967486) has the molecular formula C19H18Cl2N2O5S and a molecular weight of 457.34 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID42967486
Molecular FormulaC19H18Cl2N2O5S
Molecular Weight457.34 g/mol
Exact Mass456.03
IUPAC Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESNS(=O)(=O)c1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H18Cl2N2O5S/c20-16-7-3-14(11-17(16)21)4-8-19(25)28-12-18(24)23-10-9-13-1-5-15(6-2-13)29(22,26)27/h1-8,11H,9-10,12H2,(H,23,24)(H2,22,26,27)/b8-4+
InChIKeyUXIVSPAMMGNEAA-XBXARRHUSA-N
XLogP2.56
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767128
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29155171
2-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4784267
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997069
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate
CID 8759577
[2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8531454
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187346
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2437610
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021262
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622095
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191670
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286165

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 42967486) is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is UXIVSPAMMGNEAA-XBXARRHUSA-N. The full InChI is InChI=1S/C19H18Cl2N2O5S/c20-16-7-3-14(11-17(16)21)4-8-19(25)28-12-18(24)23-10-9-13-1-5-15(6-2-13)29(22,26)27/h1-8,11H,9-10,12H2,(H,23,24)(H2,22,26,27)/b8-4+.
What are the key properties of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 457.34 g/mol, XLogP of 2.56, 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-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 42967486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).