ethyl 3-[2-(benzylsulfamoyl)phenyl]-2-cyano-3-oxopropanoate

C19H18N2O5S — CID 10091539

IUPACethyl 3-[2-(benzylsulfamoyl)phenyl]-2-cyano-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)c1ccccc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C19H18N2O5S/c1-2-26-19(23)16(12-20)18(22)15-10-6-7-11-17(15)27(24,25)21-13-14-8-4-3-5-9-14/h3-11,16,21H,2,13H2,1H3
InChIKeyRMJKEVLIZGALPK-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.05
Rot. Bonds8

About ethyl 3-[2-(benzylsulfamoyl)phenyl]-2-cyano-3-oxopropanoate

ethyl 3-[2-(benzylsulfamoyl)phenyl]-2-cyano-3-oxopropanoate (PubChem CID 10091539) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is ethyl 3-[2-(benzylsulfamoyl)phenyl]-2-cyano-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-(benzylsulfamoyl)phenyl]-2-cyano-3-oxopropanoate
PubChem CID10091539
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Nameethyl 3-[2-(benzylsulfamoyl)phenyl]-2-cyano-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)c1ccccc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C19H18N2O5S/c1-2-26-19(23)16(12-20)18(22)15-10-6-7-11-17(15)27(24,25)21-13-14-8-4-3-5-9-14/h3-11,16,21H,2,13H2,1H3
InChIKeyRMJKEVLIZGALPK-UHFFFAOYSA-N
XLogP2.05
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(benzylsulfamoyl)phenyl]-2-cyano-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-(benzylsulfamoyl)phenyl]-2-cyano-3-oxopropanoate (CID 10091539) is ethyl 3-[2-(benzylsulfamoyl)phenyl]-2-cyano-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-(benzylsulfamoyl)phenyl]-2-cyano-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-(benzylsulfamoyl)phenyl]-2-cyano-3-oxopropanoate is CCOC(=O)C(C#N)C(=O)c1ccccc1S(=O)(=O)NCc1ccccc1.
What is the InChIKey of ethyl 3-[2-(benzylsulfamoyl)phenyl]-2-cyano-3-oxopropanoate?
The InChIKey is RMJKEVLIZGALPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-2-26-19(23)16(12-20)18(22)15-10-6-7-11-17(15)27(24,25)21-13-14-8-4-3-5-9-14/h3-11,16,21H,2,13H2,1H3.
What are the key properties of ethyl 3-[2-(benzylsulfamoyl)phenyl]-2-cyano-3-oxopropanoate?
ethyl 3-[2-(benzylsulfamoyl)phenyl]-2-cyano-3-oxopropanoate has a molecular weight of 386.43 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(benzylsulfamoyl)phenyl]-2-cyano-3-oxopropanoate is sourced from PubChem (CID 10091539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).