2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide

C28H28N6O6S — CID 135535489

About 2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide

2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide (PubChem CID 135535489) has the molecular formula C28H28N6O6S and a molecular weight of 576.64 g/mol. Its IUPAC name is 2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide.

Molecular Properties

• Compound Name: 2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
• PubChem CID: 135535489
• Molecular Formula: C28H28N6O6S
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.18
• IUPAC Name: 2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
• SMILES: COc1ccccc1NC(=O)C(/N=N/c1cccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1)=C(C)O
• InChI: InChI=1S/C28H28N6O6S/c1-18-25(28(37)34(33(18)3)21-12-6-5-7-13-21)32-41(38,39)22-14-10-11-20(17-22)30-31-26(19(2)35)27(36)29-23-15-8-9-16-24(23)40-4/h5-17,32,35H,1-4H3,(H,29,36)/b26-19?,31-30+
• InChIKey: WGRHYWBBWFAAGG-KKSHLLEZSA-N
• XLogP: 4.81
• TPSA: 156.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide?

The IUPAC name of 2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide (CID 135535489) is 2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide.

What is the SMILES notation for 2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide?

The canonical SMILES for 2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide is COc1ccccc1NC(=O)C(/N=N/c1cccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1)=C(C)O.

What is the InChIKey of 2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide?

The InChIKey is WGRHYWBBWFAAGG-KKSHLLEZSA-N. The full InChI is InChI=1S/C28H28N6O6S/c1-18-25(28(37)34(33(18)3)21-12-6-5-7-13-21)32-41(38,39)22-14-10-11-20(17-22)30-31-26(19(2)35)27(36)29-23-15-8-9-16-24(23)40-4/h5-17,32,35H,1-4H3,(H,29,36)/b26-19?,31-30+.

What are the key properties of 2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide?

2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide has a molecular weight of 576.64 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide is sourced from PubChem (CID 135535489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).