2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide

C22H16ClF3N4O4S — CID 135495424

About 2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide

2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 135495424) has the molecular formula C22H16ClF3N4O4S and a molecular weight of 524.91 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide
• PubChem CID: 135495424
• Molecular Formula: C22H16ClF3N4O4S
• Molecular Weight: 524.91 g/mol
• Exact Mass: 524.05
• IUPAC Name: 2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide
• SMILES: NS(=O)(=O)c1ccc(NC(=O)C(/N=N/c2ccc(Cl)c(C(F)(F)F)c2)=C(O)c2ccccc2)cc1
• InChI: InChI=1S/C22H16ClF3N4O4S/c23-18-11-8-15(12-17(18)22(24,25)26)29-30-19(20(31)13-4-2-1-3-5-13)21(32)28-14-6-9-16(10-7-14)35(27,33)34/h1-12,31H,(H,28,32)(H2,27,33,34)/b20-19?,30-29+
• InChIKey: AMMCQRSBSDHUQY-QPUWBDKYSA-N
• XLogP: 5.66
• TPSA: 134.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.91
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide?

The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide (CID 135495424) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide.

What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide?

The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide is NS(=O)(=O)c1ccc(NC(=O)C(/N=N/c2ccc(Cl)c(C(F)(F)F)c2)=C(O)c2ccccc2)cc1.

What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide?

The InChIKey is AMMCQRSBSDHUQY-QPUWBDKYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O4S/c23-18-11-8-15(12-17(18)22(24,25)26)29-30-19(20(31)13-4-2-1-3-5-13)21(32)28-14-6-9-16(10-7-14)35(27,33)34/h1-12,31H,(H,28,32)(H2,27,33,34)/b20-19?,30-29+.

What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide?

2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 524.91 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 135495424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).