[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

C21H24N2O8S — CID 42985007

IUPAC[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H24N2O8S/c1-28-17-11-19(30-3)18(29-2)10-15(17)6-9-21(25)31-13-20(24)23-12-14-4-7-16(8-5-14)32(22,26)27/h4-11H,12-13H2,1-3H3,(H,23,24)(H2,22,26,27)/b9-6+
InChIKeyWPYIXYDOGLMGBO-RMKNXTFCSA-N
MW464.50 g/mol
LogP1.23
Rot. Bonds10

About [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 42985007) has the molecular formula C21H24N2O8S and a molecular weight of 464.50 g/mol. Its IUPAC name is [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID42985007
Molecular FormulaC21H24N2O8S
Molecular Weight464.50 g/mol
Exact Mass464.13
IUPAC Name[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H24N2O8S/c1-28-17-11-19(30-3)18(29-2)10-15(17)6-9-21(25)31-13-20(24)23-12-14-4-7-16(8-5-14)32(22,26)27/h4-11H,12-13H2,1-3H3,(H,23,24)(H2,22,26,27)/b9-6+
InChIKeyWPYIXYDOGLMGBO-RMKNXTFCSA-N
XLogP1.23
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2352329
(E)-3-(2,5-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 2684663
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534157
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492778
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850324
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664801
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542409
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 31639334
3-(2,3-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 22108283
2-methoxy-4,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 110761535
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882145
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767128

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (CID 42985007) is [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is WPYIXYDOGLMGBO-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H24N2O8S/c1-28-17-11-19(30-3)18(29-2)10-15(17)6-9-21(25)31-13-20(24)23-12-14-4-7-16(8-5-14)32(22,26)27/h4-11H,12-13H2,1-3H3,(H,23,24)(H2,22,26,27)/b9-6+.
What are the key properties of [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 464.50 g/mol, XLogP of 1.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 42985007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).