N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide

C27H23N5O4S — CID 135418668

About N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide

N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide (PubChem CID 135418668) has the molecular formula C27H23N5O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide
• PubChem CID: 135418668
• Molecular Formula: C27H23N5O4S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.15
• IUPAC Name: N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=N/C(C(=O)c3ccccc3)=C(/O)c3ccccc3)cc2)n1
• InChI: InChI=1S/C27H23N5O4S/c1-18-17-19(2)29-27(28-18)32-37(35,36)23-15-13-22(14-16-23)30-31-24(25(33)20-9-5-3-6-10-20)26(34)21-11-7-4-8-12-21/h3-17,33H,1-2H3,(H,28,29,32)/b25-24+,31-30+
• InChIKey: SCJSEBIRNVNDQV-SCGOWUEXSA-N
• XLogP: 5.79
• TPSA: 133.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide?

The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide (CID 135418668) is N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide.

What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide?

The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=N/C(C(=O)c3ccccc3)=C(/O)c3ccccc3)cc2)n1.

What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide?

The InChIKey is SCJSEBIRNVNDQV-SCGOWUEXSA-N. The full InChI is InChI=1S/C27H23N5O4S/c1-18-17-19(2)29-27(28-18)32-37(35,36)23-15-13-22(14-16-23)30-31-24(25(33)20-9-5-3-6-10-20)26(34)21-11-7-4-8-12-21/h3-17,33H,1-2H3,(H,28,29,32)/b25-24+,31-30+.

What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide?

N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide has a molecular weight of 513.58 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide is sourced from PubChem (CID 135418668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).