ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate

C12H15N3O5S — CID 98394400

IUPACethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate
SMILESCCOC(=O)[C@H](/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/h4-7,11H,3H2,1-2H3,(H2,13,18,19)/b15-14+/t11-/m1/s1
InChIKeyOPFIYHKEUYUKOO-BFWGRDPESA-N
MW313.34 g/mol
LogP0.94
Rot. Bonds6

About ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate

ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate (PubChem CID 98394400) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate
PubChem CID98394400
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Nameethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate
SMILESCCOC(=O)[C@H](/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/h4-7,11H,3H2,1-2H3,(H2,13,18,19)/b15-14+/t11-/m1/s1
InChIKeyOPFIYHKEUYUKOO-BFWGRDPESA-N
XLogP0.94
TPSA128.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate
CID 90698371
ethyl 2-cyano-2-[(4-sulfamoylphenyl)diazenyl]acetate
CID 170922609
propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate
CID 170922511
ethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate
CID 87394285
ethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate
CID 91348217
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
(2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide
CID 98517907
(2R)-N-naphthalen-1-yl-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide
CID 98517780
methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate
CID 98564761
ethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate
CID 137229331
4-[(4-butoxyphenyl)diazenyl]benzenesulfonamide
CID 3089332
ethyl 3-oxo-2-(1,3-thiazol-2-yldiazenyl)butanoate
CID 102356354

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate?
The IUPAC name of ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate (CID 98394400) is ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate.
What is the SMILES notation for ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate?
The canonical SMILES for ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate is CCOC(=O)[C@H](/N=N/c1ccc(S(N)(=O)=O)cc1)C(C)=O.
What is the InChIKey of ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate?
The InChIKey is OPFIYHKEUYUKOO-BFWGRDPESA-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/h4-7,11H,3H2,1-2H3,(H2,13,18,19)/b15-14+/t11-/m1/s1.
What are the key properties of ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate?
ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate has a molecular weight of 313.34 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate is sourced from PubChem (CID 98394400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).