[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate

C18H20N2O6S — CID 6217974

IUPAC[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)o1
InChIInChI=1S/C18H20N2O6S/c1-13-2-5-15(26-13)6-9-18(22)25-12-17(21)20-11-10-14-3-7-16(8-4-14)27(19,23)24/h2-9H,10-12H2,1H3,(H,20,21)(H2,19,23,24)/b9-6+
InChIKeyIFKFLMMURQKWBK-RMKNXTFCSA-N
MW392.43 g/mol
LogP1.15
Rot. Bonds8

About [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 6217974) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID6217974
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)o1
InChIInChI=1S/C18H20N2O6S/c1-13-2-5-15(26-13)6-9-18(22)25-12-17(21)20-11-10-14-3-7-16(8-4-14)27(19,23)24/h2-9H,10-12H2,1H3,(H,20,21)(H2,19,23,24)/b9-6+
InChIKeyIFKFLMMURQKWBK-RMKNXTFCSA-N
XLogP1.15
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate (CID 6217974) is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)o1.
What is the InChIKey of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is IFKFLMMURQKWBK-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-13-2-5-15(26-13)6-9-18(22)25-12-17(21)20-11-10-14-3-7-16(8-4-14)27(19,23)24/h2-9H,10-12H2,1H3,(H,20,21)(H2,19,23,24)/b9-6+.
What are the key properties of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 392.43 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 6217974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).