[2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate

C24H14Cl4N2O6S — CID 126071631

About [2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate

[2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126071631) has the molecular formula C24H14Cl4N2O6S and a molecular weight of 600.26 g/mol. Its IUPAC name is [2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126071631
• Molecular Formula: C24H14Cl4N2O6S
• Molecular Weight: 600.26 g/mol
• Exact Mass: 597.93
• IUPAC Name: [2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• SMILES: Cc1ccc(Cl)cc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C24H14Cl4N2O6S/c1-12-2-3-15(26)11-20(12)30-23(32)18(22(31)29-24(30)33)9-13-8-16(27)10-19(28)21(13)36-37(34,35)17-6-4-14(25)5-7-17/h2-11H,1H3,(H,29,31,33)/b18-9+
• InChIKey: ILFZVDGIFCLVIU-GIJQJNRQSA-N
• XLogP: 6.04
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.26
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 126071631) is [2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

What is the SMILES notation for [2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?

The canonical SMILES for [2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is Cc1ccc(Cl)cc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(Cl)cc2)C1=O.

What is the InChIKey of [2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?

The InChIKey is ILFZVDGIFCLVIU-GIJQJNRQSA-N. The full InChI is InChI=1S/C24H14Cl4N2O6S/c1-12-2-3-15(26)11-20(12)30-23(32)18(22(31)29-24(30)33)9-13-8-16(27)10-19(28)21(13)36-37(34,35)17-6-4-14(25)5-7-17/h2-11H,1H3,(H,29,31,33)/b18-9+.

What are the key properties of [2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?

[2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 600.26 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126071631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).