ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate

C12H15N3O5S — CID 135465043

IUPACethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(S(N)(=O)=O)cc1)=C(C)O
InChIInChI=1S/C12H15N3O5S/c1-3-20-12(17)11(8(2)16)15-14-9-4-6-10(7-5-9)21(13,18)19/h4-7,16H,3H2,1-2H3,(H2,13,18,19)/b11-8?,15-14+
InChIKeyUFDGJCZXVTXUNH-OZKPHRKMSA-N
MW313.34 g/mol
LogP1.77
Rot. Bonds5

About ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate

ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate (PubChem CID 135465043) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
PubChem CID135465043
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Nameethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(S(N)(=O)=O)cc1)=C(C)O
InChIInChI=1S/C12H15N3O5S/c1-3-20-12(17)11(8(2)16)15-14-9-4-6-10(7-5-9)21(13,18)19/h4-7,16H,3H2,1-2H3,(H2,13,18,19)/b11-8?,15-14+
InChIKeyUFDGJCZXVTXUNH-OZKPHRKMSA-N
XLogP1.77
TPSA131.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate?
The IUPAC name of ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate (CID 135465043) is ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate is CCOC(=O)C(/N=N/c1ccc(S(N)(=O)=O)cc1)=C(C)O.
What is the InChIKey of ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate?
The InChIKey is UFDGJCZXVTXUNH-OZKPHRKMSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-3-20-12(17)11(8(2)16)15-14-9-4-6-10(7-5-9)21(13,18)19/h4-7,16H,3H2,1-2H3,(H2,13,18,19)/b11-8?,15-14+.
What are the key properties of ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate?
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate has a molecular weight of 313.34 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate is sourced from PubChem (CID 135465043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).