hydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate

C19H21N3O9S2 — CID 158434159

IUPAChydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate
SMILESCOc1ccccc1NC(=O)C(/N=N/c1ccc(S(=O)(=O)CCS(=O)OOO)cc1)=C(C)O
InChIInChI=1S/C19H21N3O9S2/c1-13(23)18(19(24)20-16-5-3-4-6-17(16)29-2)22-21-14-7-9-15(10-8-14)33(27,28)12-11-32(26)31-30-25/h3-10,23,25H,11-12H2,1-2H3,(H,20,24)/b18-13?,22-21+
InChIKeyUDPXAMCTRZAQNW-FGMFMWQCSA-N
MW499.52 g/mol
LogP3.07
Rot. Bonds11

About hydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate

hydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate (PubChem CID 158434159) has the molecular formula C19H21N3O9S2 and a molecular weight of 499.52 g/mol. Its IUPAC name is hydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate.

Molecular Properties

Compound Namehydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate
PubChem CID158434159
Molecular FormulaC19H21N3O9S2
Molecular Weight499.52 g/mol
Exact Mass499.07
IUPAC Namehydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate
SMILESCOc1ccccc1NC(=O)C(/N=N/c1ccc(S(=O)(=O)CCS(=O)OOO)cc1)=C(C)O
InChIInChI=1S/C19H21N3O9S2/c1-13(23)18(19(24)20-16-5-3-4-6-17(16)29-2)22-21-14-7-9-15(10-8-14)33(27,28)12-11-32(26)31-30-25/h3-10,23,25H,11-12H2,1-2H3,(H,20,24)/b18-13?,22-21+
InChIKeyUDPXAMCTRZAQNW-FGMFMWQCSA-N
XLogP3.07
TPSA173.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-hydroxy-2-phenyldiazenyl-N-(2-phenylmethoxyphenyl)but-2-enamide
CID 178130112
3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
CID 147181871
disodium;2-(4-aminophenyl)sulfonylethyl hydrogen sulfate;3-hydroxy-N-(2-methoxyphenyl)-2-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]but-2-enamide;N-(2-methoxyphenyl)-3-oxobutanamide;nitrite;hydrochloride
CID 160700125
2-[[5-(2-aminoethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
CID 152776775
(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
2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
CID 135535489
3-hydroxy-2-[(4-hydroxyphenyl)diazenyl]-N-phenylbut-2-enamide
CID 157218994
ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135628605
(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 166639984
2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid
CID 88802714
(E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
CID 137265814

Frequently Asked Questions

What is the IUPAC name of hydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate?
The IUPAC name of hydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate (CID 158434159) is hydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate.
What is the SMILES notation for hydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate?
The canonical SMILES for hydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate is COc1ccccc1NC(=O)C(/N=N/c1ccc(S(=O)(=O)CCS(=O)OOO)cc1)=C(C)O.
What is the InChIKey of hydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate?
The InChIKey is UDPXAMCTRZAQNW-FGMFMWQCSA-N. The full InChI is InChI=1S/C19H21N3O9S2/c1-13(23)18(19(24)20-16-5-3-4-6-17(16)29-2)22-21-14-7-9-15(10-8-14)33(27,28)12-11-32(26)31-30-25/h3-10,23,25H,11-12H2,1-2H3,(H,20,24)/b18-13?,22-21+.
What are the key properties of hydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate?
hydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate has a molecular weight of 499.52 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for hydroperoxy 2-[4-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]phenyl]sulfonylethanesulfinate is sourced from PubChem (CID 158434159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).