3-[[2-[3-[(4,6-dichloro-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide

C20H19Cl2N9O4S — CID 135548786

About 3-[[2-[3-[(4,6-dichloro-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide

3-[[2-[3-[(4,6-dichloro-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide (PubChem CID 135548786) has the molecular formula C20H19Cl2N9O4S and a molecular weight of 552.40 g/mol. Its IUPAC name is 3-[[2-[3-[(4,6-dichloro-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[2-[3-[(4,6-dichloro-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide
• PubChem CID: 135548786
• Molecular Formula: C20H19Cl2N9O4S
• Molecular Weight: 552.40 g/mol
• Exact Mass: 551.07
• IUPAC Name: 3-[[2-[3-[(4,6-dichloro-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1ccc(O)c(/N=N/c2c(C)[nH]n(-c3cccc(NC4=NC(Cl)N=C(Cl)N4)c3)c2=O)c1
• InChI: InChI=1S/C20H19Cl2N9O4S/c1-10-16(29-28-14-9-13(6-7-15(14)32)36(34,35)23-2)17(33)31(30-10)12-5-3-4-11(8-12)24-20-26-18(21)25-19(22)27-20/h3-9,18,23,30,32H,1-2H3,(H2,24,25,26,27)/b29-28+
• InChIKey: ZQICVTMUKLUTNH-ZQHSETAFSA-N
• XLogP: 2.99
• TPSA: 177.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.40
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[(4,6-dichloro-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide?

The IUPAC name of 3-[[2-[3-[(4,6-dichloro-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide (CID 135548786) is 3-[[2-[3-[(4,6-dichloro-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[[2-[3-[(4,6-dichloro-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[[2-[3-[(4,6-dichloro-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(O)c(/N=N/c2c(C)[nH]n(-c3cccc(NC4=NC(Cl)N=C(Cl)N4)c3)c2=O)c1.

What is the InChIKey of 3-[[2-[3-[(4,6-dichloro-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide?

The InChIKey is ZQICVTMUKLUTNH-ZQHSETAFSA-N. The full InChI is InChI=1S/C20H19Cl2N9O4S/c1-10-16(29-28-14-9-13(6-7-15(14)32)36(34,35)23-2)17(33)31(30-10)12-5-3-4-11(8-12)24-20-26-18(21)25-19(22)27-20/h3-9,18,23,30,32H,1-2H3,(H2,24,25,26,27)/b29-28+.

What are the key properties of 3-[[2-[3-[(4,6-dichloro-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide?

3-[[2-[3-[(4,6-dichloro-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide has a molecular weight of 552.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-[(4,6-dichloro-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 135548786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).