4-[5-[[2-acetamido-4-[ethyl(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid

C24H25Cl2N7O7S2 — CID 23385944

About 4-[5-[[2-acetamido-4-[ethyl(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid

4-[5-[[2-acetamido-4-[ethyl(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid (PubChem CID 23385944) has the molecular formula C24H25Cl2N7O7S2 and a molecular weight of 658.55 g/mol. Its IUPAC name is 4-[5-[[2-acetamido-4-[ethyl(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[5-[[2-acetamido-4-[ethyl(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid
• PubChem CID: 23385944
• Molecular Formula: C24H25Cl2N7O7S2
• Molecular Weight: 658.55 g/mol
• Exact Mass: 657.06
• IUPAC Name: 4-[5-[[2-acetamido-4-[ethyl(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid
• SMILES: CCN(CCCCS(=O)(=O)O)c1ccc(/N=N/c2c(C#N)cnn2-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(NC(C)=O)c1
• InChI: InChI=1S/C24H25Cl2N7O7S2/c1-3-32(8-4-5-9-41(35,36)37)17-6-7-20(21(10-17)29-15(2)34)30-31-24-16(13-27)14-28-33(24)22-11-19(26)23(12-18(22)25)42(38,39)40/h6-7,10-12,14H,3-5,8-9H2,1-2H3,(H,29,34)(H,35,36,37)(H,38,39,40)/b31-30+
• InChIKey: KTTSKVXENGEGFO-NVQSTNCTSA-N
• XLogP: 5.17
• TPSA: 207.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.55
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[5-[[2-acetamido-4-[ethyl(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid?

The IUPAC name of 4-[5-[[2-acetamido-4-[ethyl(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid (CID 23385944) is 4-[5-[[2-acetamido-4-[ethyl(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid.

What is the SMILES notation for 4-[5-[[2-acetamido-4-[ethyl(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid?

The canonical SMILES for 4-[5-[[2-acetamido-4-[ethyl(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid is CCN(CCCCS(=O)(=O)O)c1ccc(/N=N/c2c(C#N)cnn2-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(NC(C)=O)c1.

What is the InChIKey of 4-[5-[[2-acetamido-4-[ethyl(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid?

The InChIKey is KTTSKVXENGEGFO-NVQSTNCTSA-N. The full InChI is InChI=1S/C24H25Cl2N7O7S2/c1-3-32(8-4-5-9-41(35,36)37)17-6-7-20(21(10-17)29-15(2)34)30-31-24-16(13-27)14-28-33(24)22-11-19(26)23(12-18(22)25)42(38,39)40/h6-7,10-12,14H,3-5,8-9H2,1-2H3,(H,29,34)(H,35,36,37)(H,38,39,40)/b31-30+.

What are the key properties of 4-[5-[[2-acetamido-4-[ethyl(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid?

4-[5-[[2-acetamido-4-[ethyl(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid has a molecular weight of 658.55 g/mol, XLogP of 5.17, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[2-acetamido-4-[ethyl(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid is sourced from PubChem (CID 23385944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).