sodium 4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate

C27H22Cl2N9NaO4S — CID 165359865

About sodium 4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate

sodium 4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate (PubChem CID 165359865) has the molecular formula C27H22Cl2N9NaO4S and a molecular weight of 662.50 g/mol. Its IUPAC name is sodium 4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate.

Molecular Properties

• Compound Name: sodium 4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
• PubChem CID: 165359865
• Molecular Formula: C27H22Cl2N9NaO4S
• Molecular Weight: 662.50 g/mol
• Exact Mass: 661.08
• IUPAC Name: sodium 4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
• SMILES: CCN(c1ccccc1)c1nc(Cl)nc(Nc2ccc(S(=O)(=O)[O-])c(/N=N/C3C(=O)N(c4ccccc4Cl)N=C3C)c2)n1.[Na+]
• InChI: InChI=1S/C27H23Cl2N9O4S.Na/c1-3-37(18-9-5-4-6-10-18)27-32-25(29)31-26(33-27)30-17-13-14-22(43(40,41)42)20(15-17)34-35-23-16(2)36-38(24(23)39)21-12-8-7-11-19(21)28;/h4-15,23H,3H2,1-2H3,(H,40,41,42)(H,30,31,32,33);/q;+1/p-1/b35-34+
• InChIKey: ZRKRRDOFGCIERT-LOSWNTLOSA-M
• XLogP: 2.86
• TPSA: 168.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.50
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 sodium 4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?

The IUPAC name of sodium 4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate (CID 165359865) is sodium 4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate.

What is the SMILES notation for sodium 4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?

The canonical SMILES for sodium 4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate is CCN(c1ccccc1)c1nc(Cl)nc(Nc2ccc(S(=O)(=O)[O-])c(/N=N/C3C(=O)N(c4ccccc4Cl)N=C3C)c2)n1.[Na+].

What is the InChIKey of sodium 4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?

The InChIKey is ZRKRRDOFGCIERT-LOSWNTLOSA-M. The full InChI is InChI=1S/C27H23Cl2N9O4S.Na/c1-3-37(18-9-5-4-6-10-18)27-32-25(29)31-26(33-27)30-17-13-14-22(43(40,41)42)20(15-17)34-35-23-16(2)36-38(24(23)39)21-12-8-7-11-19(21)28;/h4-15,23H,3H2,1-2H3,(H,40,41,42)(H,30,31,32,33);/q;+1/p-1/b35-34+;.

What are the key properties of sodium 4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?

sodium 4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate has a molecular weight of 662.50 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate is sourced from PubChem (CID 165359865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).