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

C12H15NO4S — CID 6433779

IUPACpropyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate
SMILESCCCOC(=O)/C=C/c1ccccc1S(N)(=O)=O
InChIInChI=1S/C12H15NO4S/c1-2-9-17-12(14)8-7-10-5-3-4-6-11(10)18(13,15)16/h3-8H,2,9H2,1H3,(H2,13,15,16)/b8-7+
InChIKeyJIURXXJXDLMZRX-BQYQJAHWSA-N
MW269.32 g/mol
LogP1.30
Rot. Bonds5

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

propyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate (PubChem CID 6433779) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is propyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate
PubChem CID6433779
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namepropyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate
SMILESCCCOC(=O)/C=C/c1ccccc1S(N)(=O)=O
InChIInChI=1S/C12H15NO4S/c1-2-9-17-12(14)8-7-10-5-3-4-6-11(10)18(13,15)16/h3-8H,2,9H2,1H3,(H2,13,15,16)/b8-7+
InChIKeyJIURXXJXDLMZRX-BQYQJAHWSA-N
XLogP1.30
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.30
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 propyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate?
The IUPAC name of propyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate (CID 6433779) is propyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate.
What is the SMILES notation for propyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate?
The canonical SMILES for propyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate is CCCOC(=O)/C=C/c1ccccc1S(N)(=O)=O.
What is the InChIKey of propyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate?
The InChIKey is JIURXXJXDLMZRX-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-9-17-12(14)8-7-10-5-3-4-6-11(10)18(13,15)16/h3-8H,2,9H2,1H3,(H2,13,15,16)/b8-7+.
What are the key properties of propyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate?
propyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate has a molecular weight of 269.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-3-(2-sulfamoylphenyl)prop-2-enoate is sourced from PubChem (CID 6433779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).