ethyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate

C11H13NO4S — CID 6433837

IUPACethyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1S(N)(=O)=O
InChIInChI=1S/C11H13NO4S/c1-2-16-11(13)8-7-9-5-3-4-6-10(9)17(12,14)15/h3-8H,2H2,1H3,(H2,12,14,15)/b8-7+
InChIKeyWMQHMYRPAFTQPV-BQYQJAHWSA-N
MW255.30 g/mol
LogP0.91
Rot. Bonds4

About ethyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate

ethyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate (PubChem CID 6433837) has the molecular formula C11H13NO4S and a molecular weight of 255.30 g/mol. Its IUPAC name is ethyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate
PubChem CID6433837
Molecular FormulaC11H13NO4S
Molecular Weight255.30 g/mol
Exact Mass255.06
IUPAC Nameethyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1S(N)(=O)=O
InChIInChI=1S/C11H13NO4S/c1-2-16-11(13)8-7-9-5-3-4-6-10(9)17(12,14)15/h3-8H,2H2,1H3,(H2,12,14,15)/b8-7+
InChIKeyWMQHMYRPAFTQPV-BQYQJAHWSA-N
XLogP0.91
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate (CID 6433837) is ethyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccccc1S(N)(=O)=O.
What is the InChIKey of ethyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate?
The InChIKey is WMQHMYRPAFTQPV-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-2-16-11(13)8-7-9-5-3-4-6-10(9)17(12,14)15/h3-8H,2H2,1H3,(H2,12,14,15)/b8-7+.
What are the key properties of ethyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate?
ethyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate has a molecular weight of 255.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate is sourced from PubChem (CID 6433837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).