3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid

C16H14ClN3O6S — CID 177442987

IUPAC3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESC/C(O)=C(/N=N/c1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)Nc1ccccc1
InChIInChI=1S/C16H14ClN3O6S/c1-9(21)14(16(23)18-11-5-3-2-4-6-11)20-19-12-7-10(17)8-13(15(12)22)27(24,25)26/h2-8,21-22H,1H3,(H,18,23)(H,24,25,26)/b14-9-,20-19+
InChIKeyMFEKEGYHFDHBTC-UJSDLYDJSA-N
MW411.82 g/mol
LogP3.80
Rot. Bonds5

About 3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid

3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 177442987) has the molecular formula C16H14ClN3O6S and a molecular weight of 411.82 g/mol. Its IUPAC name is 3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID177442987
Molecular FormulaC16H14ClN3O6S
Molecular Weight411.82 g/mol
Exact Mass411.03
IUPAC Name3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESC/C(O)=C(/N=N/c1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)Nc1ccccc1
InChIInChI=1S/C16H14ClN3O6S/c1-9(21)14(16(23)18-11-5-3-2-4-6-11)20-19-12-7-10(17)8-13(15(12)22)27(24,25)26/h2-8,21-22H,1H3,(H,18,23)(H,24,25,26)/b14-9-,20-19+
InChIKeyMFEKEGYHFDHBTC-UJSDLYDJSA-N
XLogP3.80
TPSA148.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 53.80
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-[(4-hydroxyphenyl)diazenyl]-N-phenylbut-2-enamide
CID 157218994
2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-disulfonic acid
CID 135597721
disodium;5-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methyl-2-sulfonatophenyl]-4-methylbenzenesulfonate
CID 136595430
(Z)-3-hydroxy-2-[(2-hydroxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 135941732
sodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol
CID 139174046
2-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt;(Z)-2-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]-3-oxido-N-phenylbut-2-enimidate
CID 170845298
(E)-N-(4-chlorophenyl)-3-hydroxy-2-[[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]diazenyl]but-2-enamide
CID 135675592
(Z)-N-(4-chlorophenyl)-3-hydroxy-2-[[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]diazenyl]but-2-enamide
CID 135815638
(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 166639984
(Z)-2-[[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide
CID 135526817
sodium;2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;chromium(3+)
CID 135850922
CID 173322328
CID 173322328

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid (CID 177442987) is 3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid is C/C(O)=C(/N=N/c1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)Nc1ccccc1.
What is the InChIKey of 3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is MFEKEGYHFDHBTC-UJSDLYDJSA-N. The full InChI is InChI=1S/C16H14ClN3O6S/c1-9(21)14(16(23)18-11-5-3-2-4-6-11)20-19-12-7-10(17)8-13(15(12)22)27(24,25)26/h2-8,21-22H,1H3,(H,18,23)(H,24,25,26)/b14-9-,20-19+.
What are the key properties of 3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 411.82 g/mol, XLogP of 3.80, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 177442987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).