ethyl 2-cyano-2-[(4-sulfamoylphenyl)diazenyl]acetate

C11H12N4O4S — CID 170922609

IUPACethyl 2-cyano-2-[(4-sulfamoylphenyl)diazenyl]acetate
SMILESCCOC(=O)C(C#N)/N=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H12N4O4S/c1-2-19-11(16)10(7-12)15-14-8-3-5-9(6-4-8)20(13,17)18/h3-6,10H,2H2,1H3,(H2,13,17,18)/b15-14+
InChIKeyPZHKNNWHXQZCIG-CCEZHUSRSA-N
MW296.31 g/mol
LogP0.87
Rot. Bonds5

About ethyl 2-cyano-2-[(4-sulfamoylphenyl)diazenyl]acetate

ethyl 2-cyano-2-[(4-sulfamoylphenyl)diazenyl]acetate (PubChem CID 170922609) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is ethyl 2-cyano-2-[(4-sulfamoylphenyl)diazenyl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[(4-sulfamoylphenyl)diazenyl]acetate
PubChem CID170922609
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Nameethyl 2-cyano-2-[(4-sulfamoylphenyl)diazenyl]acetate
SMILESCCOC(=O)C(C#N)/N=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H12N4O4S/c1-2-19-11(16)10(7-12)15-14-8-3-5-9(6-4-8)20(13,17)18/h3-6,10H,2H2,1H3,(H2,13,17,18)/b15-14+
InChIKeyPZHKNNWHXQZCIG-CCEZHUSRSA-N
XLogP0.87
TPSA134.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[(4-sulfamoylphenyl)diazenyl]acetate?
The IUPAC name of ethyl 2-cyano-2-[(4-sulfamoylphenyl)diazenyl]acetate (CID 170922609) is ethyl 2-cyano-2-[(4-sulfamoylphenyl)diazenyl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[(4-sulfamoylphenyl)diazenyl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[(4-sulfamoylphenyl)diazenyl]acetate is CCOC(=O)C(C#N)/N=N/c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of ethyl 2-cyano-2-[(4-sulfamoylphenyl)diazenyl]acetate?
The InChIKey is PZHKNNWHXQZCIG-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-2-19-11(16)10(7-12)15-14-8-3-5-9(6-4-8)20(13,17)18/h3-6,10H,2H2,1H3,(H2,13,17,18)/b15-14+.
What are the key properties of ethyl 2-cyano-2-[(4-sulfamoylphenyl)diazenyl]acetate?
ethyl 2-cyano-2-[(4-sulfamoylphenyl)diazenyl]acetate has a molecular weight of 296.31 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[(4-sulfamoylphenyl)diazenyl]acetate is sourced from PubChem (CID 170922609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).