4-[[4,4,4-trifluoro-1-(4-fluorophenyl)-1-hydroxy-3-oxobut-1-en-2-yl]diazenyl]benzenesulfonamide

C16H11F4N3O4S — CID 135882946

IUPAC4-[[4,4,4-trifluoro-1-(4-fluorophenyl)-1-hydroxy-3-oxobut-1-en-2-yl]diazenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=N/C(C(=O)C(F)(F)F)=C(O)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H11F4N3O4S/c17-10-3-1-9(2-4-10)14(24)13(15(25)16(18,19)20)23-22-11-5-7-12(8-6-11)28(21,26)27/h1-8,24H,(H2,21,26,27)/b14-13?,23-22+
InChIKeyGOTGEVMBYPZDHF-YUSATPKCSA-N
MW417.34 g/mol
LogP3.62
Rot. Bonds5

About 4-[[4,4,4-trifluoro-1-(4-fluorophenyl)-1-hydroxy-3-oxobut-1-en-2-yl]diazenyl]benzenesulfonamide

4-[[4,4,4-trifluoro-1-(4-fluorophenyl)-1-hydroxy-3-oxobut-1-en-2-yl]diazenyl]benzenesulfonamide (PubChem CID 135882946) has the molecular formula C16H11F4N3O4S and a molecular weight of 417.34 g/mol. Its IUPAC name is 4-[[4,4,4-trifluoro-1-(4-fluorophenyl)-1-hydroxy-3-oxobut-1-en-2-yl]diazenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4,4,4-trifluoro-1-(4-fluorophenyl)-1-hydroxy-3-oxobut-1-en-2-yl]diazenyl]benzenesulfonamide
PubChem CID135882946
Molecular FormulaC16H11F4N3O4S
Molecular Weight417.34 g/mol
Exact Mass417.04
IUPAC Name4-[[4,4,4-trifluoro-1-(4-fluorophenyl)-1-hydroxy-3-oxobut-1-en-2-yl]diazenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=N/C(C(=O)C(F)(F)F)=C(O)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H11F4N3O4S/c17-10-3-1-9(2-4-10)14(24)13(15(25)16(18,19)20)23-22-11-5-7-12(8-6-11)28(21,26)27/h1-8,24H,(H2,21,26,27)/b14-13?,23-22+
InChIKeyGOTGEVMBYPZDHF-YUSATPKCSA-N
XLogP3.62
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide
CID 135841430
(E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-nitrophenyl)diazenyl]but-3-en-2-one
CID 135429787
4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one
CID 135432570
(Z)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide
CID 135461333
2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide
CID 135495424
4-fluorobenzenesulfonamide;hydroiodide
CID 175106101
(E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(3-nitrophenyl)diazenyl]but-3-en-2-one
CID 135521683
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
ethyl (Z)-4,4,4-trifluoro-2-[(4-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135475549
methyl (E)-3-hydroxy-4-methoxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135467718
potassium 4-sulfamoylbenzoate
CID 23684074
benzenesulfonamide;4-fluorobenzenesulfonamide;bis(sulfuryl dichloride)
CID 174977525

Frequently Asked Questions

What is the IUPAC name of 4-[[4,4,4-trifluoro-1-(4-fluorophenyl)-1-hydroxy-3-oxobut-1-en-2-yl]diazenyl]benzenesulfonamide?
The IUPAC name of 4-[[4,4,4-trifluoro-1-(4-fluorophenyl)-1-hydroxy-3-oxobut-1-en-2-yl]diazenyl]benzenesulfonamide (CID 135882946) is 4-[[4,4,4-trifluoro-1-(4-fluorophenyl)-1-hydroxy-3-oxobut-1-en-2-yl]diazenyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4,4,4-trifluoro-1-(4-fluorophenyl)-1-hydroxy-3-oxobut-1-en-2-yl]diazenyl]benzenesulfonamide?
The canonical SMILES for 4-[[4,4,4-trifluoro-1-(4-fluorophenyl)-1-hydroxy-3-oxobut-1-en-2-yl]diazenyl]benzenesulfonamide is NS(=O)(=O)c1ccc(/N=N/C(C(=O)C(F)(F)F)=C(O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[4,4,4-trifluoro-1-(4-fluorophenyl)-1-hydroxy-3-oxobut-1-en-2-yl]diazenyl]benzenesulfonamide?
The InChIKey is GOTGEVMBYPZDHF-YUSATPKCSA-N. The full InChI is InChI=1S/C16H11F4N3O4S/c17-10-3-1-9(2-4-10)14(24)13(15(25)16(18,19)20)23-22-11-5-7-12(8-6-11)28(21,26)27/h1-8,24H,(H2,21,26,27)/b14-13?,23-22+.
What are the key properties of 4-[[4,4,4-trifluoro-1-(4-fluorophenyl)-1-hydroxy-3-oxobut-1-en-2-yl]diazenyl]benzenesulfonamide?
4-[[4,4,4-trifluoro-1-(4-fluorophenyl)-1-hydroxy-3-oxobut-1-en-2-yl]diazenyl]benzenesulfonamide has a molecular weight of 417.34 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,4,4-trifluoro-1-(4-fluorophenyl)-1-hydroxy-3-oxobut-1-en-2-yl]diazenyl]benzenesulfonamide is sourced from PubChem (CID 135882946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).