methyl (E)-3-hydroxy-4-methoxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate

C12H15N3O6S — CID 135467718

IUPACmethyl (E)-3-hydroxy-4-methoxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
SMILESCOC/C(O)=C(\N=N\c1ccc(S(N)(=O)=O)cc1)C(=O)OC
InChIInChI=1S/C12H15N3O6S/c1-20-7-10(16)11(12(17)21-2)15-14-8-3-5-9(6-4-8)22(13,18)19/h3-6,16H,7H2,1-2H3,(H2,13,18,19)/b11-10+,15-14+
InChIKeyIBRQZRIIAIKYHY-RICRECKTSA-N
MW329.33 g/mol
LogP1.01
Rot. Bonds6

About methyl (E)-3-hydroxy-4-methoxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate

methyl (E)-3-hydroxy-4-methoxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate (PubChem CID 135467718) has the molecular formula C12H15N3O6S and a molecular weight of 329.33 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-4-methoxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-4-methoxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
PubChem CID135467718
Molecular FormulaC12H15N3O6S
Molecular Weight329.33 g/mol
Exact Mass329.07
IUPAC Namemethyl (E)-3-hydroxy-4-methoxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
SMILESCOC/C(O)=C(\N=N\c1ccc(S(N)(=O)=O)cc1)C(=O)OC
InChIInChI=1S/C12H15N3O6S/c1-20-7-10(16)11(12(17)21-2)15-14-8-3-5-9(6-4-8)22(13,18)19/h3-6,16H,7H2,1-2H3,(H2,13,18,19)/b11-10+,15-14+
InChIKeyIBRQZRIIAIKYHY-RICRECKTSA-N
XLogP1.01
TPSA140.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.01
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

methyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate
CID 135412901
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135628605
ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate
CID 135430619
methyl 2-[[3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 137122925
4-[(4-butoxyphenyl)diazenyl]benzenesulfonamide
CID 3089332
4-[[4,4,4-trifluoro-1-(4-fluorophenyl)-1-hydroxy-3-oxobut-1-en-2-yl]diazenyl]benzenesulfonamide
CID 135882946
diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate
CID 135698671
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-methoxyacetate
CID 42970369
dimethyl (E)-3-hydroxy-2-[(3-methoxyphenyl)diazenyl]pent-2-enedioate
CID 137177101
ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
CID 135504816
ethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate
CID 90698371

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxy-4-methoxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate?
The IUPAC name of methyl (E)-3-hydroxy-4-methoxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate (CID 135467718) is methyl (E)-3-hydroxy-4-methoxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-4-methoxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-4-methoxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate is COC/C(O)=C(\N=N\c1ccc(S(N)(=O)=O)cc1)C(=O)OC.
What is the InChIKey of methyl (E)-3-hydroxy-4-methoxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate?
The InChIKey is IBRQZRIIAIKYHY-RICRECKTSA-N. The full InChI is InChI=1S/C12H15N3O6S/c1-20-7-10(16)11(12(17)21-2)15-14-8-3-5-9(6-4-8)22(13,18)19/h3-6,16H,7H2,1-2H3,(H2,13,18,19)/b11-10+,15-14+.
What are the key properties of methyl (E)-3-hydroxy-4-methoxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate?
methyl (E)-3-hydroxy-4-methoxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate has a molecular weight of 329.33 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxy-4-methoxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate is sourced from PubChem (CID 135467718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).