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

C23H14Cl2N2O6S — CID 126077371

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

[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126077371) has the molecular formula C23H14Cl2N2O6S and a molecular weight of 517.35 g/mol. Its IUPAC name is [2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126077371
• Molecular Formula: C23H14Cl2N2O6S
• Molecular Weight: 517.35 g/mol
• Exact Mass: 515.99
• IUPAC Name: [2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
• SMILES: O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1
• InChI: InChI=1S/C23H14Cl2N2O6S/c24-15-7-9-17(10-8-15)34(31,32)33-20-11-6-14(13-19(20)25)12-18-21(28)26-23(30)27(22(18)29)16-4-2-1-3-5-16/h1-13H,(H,26,28,30)/b18-12+
• InChIKey: ZWEPOOCXSHLUEP-LDADJPATSA-N
• XLogP: 4.43
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.35
LogP ≤ 5	4.43
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-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (CID 126077371) is [2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.

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

The canonical SMILES for [2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1.

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

The InChIKey is ZWEPOOCXSHLUEP-LDADJPATSA-N. The full InChI is InChI=1S/C23H14Cl2N2O6S/c24-15-7-9-17(10-8-15)34(31,32)33-20-11-6-14(13-19(20)25)12-18-21(28)26-23(30)27(22(18)29)16-4-2-1-3-5-16/h1-13H,(H,26,28,30)/b18-12+.

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

[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 517.35 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126077371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).