ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate

C14H17N3O6S — CID 135628605

IUPACethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(S(=O)(=O)NC(C)=O)cc1)=C(/C)O
InChIInChI=1S/C14H17N3O6S/c1-4-23-14(20)13(9(2)18)16-15-11-5-7-12(8-6-11)24(21,22)17-10(3)19/h5-8,18H,4H2,1-3H3,(H,17,19)/b13-9+,16-15+
InChIKeyGVBYNWWXIIRMAG-YOXRYGNQSA-N
MW355.37 g/mol
LogP1.95
Rot. Bonds6

About ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate

ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate (PubChem CID 135628605) has the molecular formula C14H17N3O6S and a molecular weight of 355.37 g/mol. Its IUPAC name is ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate
PubChem CID135628605
Molecular FormulaC14H17N3O6S
Molecular Weight355.37 g/mol
Exact Mass355.08
IUPAC Nameethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(S(=O)(=O)NC(C)=O)cc1)=C(/C)O
InChIInChI=1S/C14H17N3O6S/c1-4-23-14(20)13(9(2)18)16-15-11-5-7-12(8-6-11)24(21,22)17-10(3)19/h5-8,18H,4H2,1-3H3,(H,17,19)/b13-9+,16-15+
InChIKeyGVBYNWWXIIRMAG-YOXRYGNQSA-N
XLogP1.95
TPSA134.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate
CID 135430619
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
ethyl (Z)-2-[[4-[3-[4-[[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]propoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135424015
ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135466685
ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
CID 135473071
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate
CID 135439877
ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
CID 135504816
diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate
CID 135698671
ethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate
CID 135493479
ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135583221

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate (CID 135628605) is ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/c1ccc(S(=O)(=O)NC(C)=O)cc1)=C(/C)O.
What is the InChIKey of ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate?
The InChIKey is GVBYNWWXIIRMAG-YOXRYGNQSA-N. The full InChI is InChI=1S/C14H17N3O6S/c1-4-23-14(20)13(9(2)18)16-15-11-5-7-12(8-6-11)24(21,22)17-10(3)19/h5-8,18H,4H2,1-3H3,(H,17,19)/b13-9+,16-15+.
What are the key properties of ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate?
ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate has a molecular weight of 355.37 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135628605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).