2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid

C24H19Cl2N5O8S2 — CID 129405975

About 2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid

2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid (PubChem CID 129405975) has the molecular formula C24H19Cl2N5O8S2 and a molecular weight of 640.48 g/mol. Its IUPAC name is 2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid
• PubChem CID: 129405975
• Molecular Formula: C24H19Cl2N5O8S2
• Molecular Weight: 640.48 g/mol
• Exact Mass: 639.01
• IUPAC Name: 2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid
• SMILES: CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)[C@H]1/N=N/c1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O)c1
• InChI: InChI=1S/C24H19Cl2N5O8S2/c1-12-7-8-14(9-20(12)40(35,36)30-18-6-4-3-5-15(18)24(33)34)27-28-22-13(2)29-31(23(22)32)19-10-17(26)21(11-16(19)25)41(37,38)39/h3-11,22,30H,1-2H3,(H,33,34)(H,37,38,39)/b28-27+/t22-/m0/s1
• InChIKey: IFZDZRJOKUHLMJ-XJPNONJMSA-N
• XLogP: 4.92
• TPSA: 195.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.48
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid?

The IUPAC name of 2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid (CID 129405975) is 2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid.

What is the SMILES notation for 2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid?

The canonical SMILES for 2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid is CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)[C@H]1/N=N/c1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O)c1.

What is the InChIKey of 2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid?

The InChIKey is IFZDZRJOKUHLMJ-XJPNONJMSA-N. The full InChI is InChI=1S/C24H19Cl2N5O8S2/c1-12-7-8-14(9-20(12)40(35,36)30-18-6-4-3-5-15(18)24(33)34)27-28-22-13(2)29-31(23(22)32)19-10-17(26)21(11-16(19)25)41(37,38)39/h3-11,22,30H,1-2H3,(H,33,34)(H,37,38,39)/b28-27+/t22-/m0/s1.

What are the key properties of 2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid?

2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid has a molecular weight of 640.48 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 129405975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).