2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid

C24H21Cl2N5O6S2 — CID 23618993

About 2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid

2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid (PubChem CID 23618993) has the molecular formula C24H21Cl2N5O6S2 and a molecular weight of 610.50 g/mol. Its IUPAC name is 2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
• PubChem CID: 23618993
• Molecular Formula: C24H21Cl2N5O6S2
• Molecular Weight: 610.50 g/mol
• Exact Mass: 609.03
• IUPAC Name: 2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccccc1/N=N/C1C(=O)N(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)N=C1C
• InChI: InChI=1S/C24H21Cl2N5O6S2/c1-3-30(16-9-5-4-6-10-16)38(33,34)21-12-8-7-11-19(21)27-28-23-15(2)29-31(24(23)32)20-13-18(26)22(14-17(20)25)39(35,36)37/h4-14,23H,3H2,1-2H3,(H,35,36,37)/b28-27+
• InChIKey: VUKHFOZWTASXCH-BYYHNAKLSA-N
• XLogP: 5.33
• TPSA: 149.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.50
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?

The IUPAC name of 2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid (CID 23618993) is 2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.

What is the SMILES notation for 2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?

The canonical SMILES for 2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid is CCN(c1ccccc1)S(=O)(=O)c1ccccc1/N=N/C1C(=O)N(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)N=C1C.

What is the InChIKey of 2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?

The InChIKey is VUKHFOZWTASXCH-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H21Cl2N5O6S2/c1-3-30(16-9-5-4-6-10-16)38(33,34)21-12-8-7-11-19(21)27-28-23-15(2)29-31(24(23)32)20-13-18(26)22(14-17(20)25)39(35,36)37/h4-14,23H,3H2,1-2H3,(H,35,36,37)/b28-27+.

What are the key properties of 2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?

2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid has a molecular weight of 610.50 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 23618993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).