2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

C24H16Cl3N9O10S3 — CID 136845764

About 2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (PubChem CID 136845764) has the molecular formula C24H16Cl3N9O10S3 and a molecular weight of 793.00 g/mol. Its IUPAC name is 2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
• PubChem CID: 136845764
• Molecular Formula: C24H16Cl3N9O10S3
• Molecular Weight: 793.00 g/mol
• Exact Mass: 790.92
• IUPAC Name: 2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
• SMILES: O=c1c(/N=N/c2cc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)O)cc4)n3)ccc2S(=O)(=O)O)c[nH]n1-c1cc(Cl)c(S(=O)(=O)O)cc1Cl
• InChI: InChI=1S/C24H16Cl3N9O10S3/c25-14-9-20(49(44,45)46)15(26)8-18(14)36-21(37)17(10-28-36)35-34-16-7-12(3-6-19(16)48(41,42)43)30-24-32-22(27)31-23(33-24)29-11-1-4-13(5-2-11)47(38,39)40/h1-10,28H,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,29,30,31,32,33)/b35-34+
• InChIKey: UFJYWMLUNWAUKK-XAHDOWKMSA-N
• XLogP: 4.95
• TPSA: 288.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.00
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

The IUPAC name of 2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (CID 136845764) is 2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.

What is the SMILES notation for 2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

The canonical SMILES for 2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is O=c1c(/N=N/c2cc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)O)cc4)n3)ccc2S(=O)(=O)O)c[nH]n1-c1cc(Cl)c(S(=O)(=O)O)cc1Cl.

What is the InChIKey of 2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

The InChIKey is UFJYWMLUNWAUKK-XAHDOWKMSA-N. The full InChI is InChI=1S/C24H16Cl3N9O10S3/c25-14-9-20(49(44,45)46)15(26)8-18(14)36-21(37)17(10-28-36)35-34-16-7-12(3-6-19(16)48(41,42)43)30-24-32-22(27)31-23(33-24)29-11-1-4-13(5-2-11)47(38,39)40/h1-10,28H,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,29,30,31,32,33)/b35-34+.

What are the key properties of 2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid has a molecular weight of 793.00 g/mol, XLogP of 4.95, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is sourced from PubChem (CID 136845764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).