4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide

C21H17N3O4S — CID 135841430

IUPAC4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=N/C(C(=O)c2ccccc2)=C(/O)c2ccccc2)cc1
InChIInChI=1S/C21H17N3O4S/c22-29(27,28)18-13-11-17(12-14-18)23-24-19(20(25)15-7-3-1-4-8-15)21(26)16-9-5-2-6-10-16/h1-14,25H,(H2,22,27,28)/b20-19+,24-23+
InChIKeyGLRCNOYJBUSDHY-XGHIWDJFSA-N
MW407.45 g/mol
LogP4.23
Rot. Bonds6

About 4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide

4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide (PubChem CID 135841430) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide
PubChem CID135841430
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=N/C(C(=O)c2ccccc2)=C(/O)c2ccccc2)cc1
InChIInChI=1S/C21H17N3O4S/c22-29(27,28)18-13-11-17(12-14-18)23-24-19(20(25)15-7-3-1-4-8-15)21(26)16-9-5-2-6-10-16/h1-14,25H,(H2,22,27,28)/b20-19+,24-23+
InChIKeyGLRCNOYJBUSDHY-XGHIWDJFSA-N
XLogP4.23
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.23
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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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide?
The IUPAC name of 4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide (CID 135841430) is 4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide?
The canonical SMILES for 4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide is NS(=O)(=O)c1ccc(/N=N/C(C(=O)c2ccccc2)=C(/O)c2ccccc2)cc1.
What is the InChIKey of 4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide?
The InChIKey is GLRCNOYJBUSDHY-XGHIWDJFSA-N. The full InChI is InChI=1S/C21H17N3O4S/c22-29(27,28)18-13-11-17(12-14-18)23-24-19(20(25)15-7-3-1-4-8-15)21(26)16-9-5-2-6-10-16/h1-14,25H,(H2,22,27,28)/b20-19+,24-23+.
What are the key properties of 4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide?
4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide has a molecular weight of 407.45 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide is sourced from PubChem (CID 135841430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).