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

C23H14BrClN2O6S — CID 126080602

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

[3-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126080602) has the molecular formula C23H14BrClN2O6S and a molecular weight of 561.80 g/mol. Its IUPAC name is [3-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [3-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126080602
• Molecular Formula: C23H14BrClN2O6S
• Molecular Weight: 561.80 g/mol
• Exact Mass: 559.94
• IUPAC Name: [3-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• SMILES: O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C23H14BrClN2O6S/c24-15-4-8-17(9-5-15)27-22(29)20(21(28)26-23(27)30)13-14-2-1-3-18(12-14)33-34(31,32)19-10-6-16(25)7-11-19/h1-13H,(H,26,28,30)/b20-13-
• InChIKey: YSSSDKBZSXRVNO-MOSHPQCFSA-N
• XLogP: 4.54
• 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	561.80
LogP ≤ 5	4.54
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 [3-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [3-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 126080602) is [3-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

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

The canonical SMILES for [3-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1.

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

The InChIKey is YSSSDKBZSXRVNO-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H14BrClN2O6S/c24-15-4-8-17(9-5-15)27-22(29)20(21(28)26-23(27)30)13-14-2-1-3-18(12-14)33-34(31,32)19-10-6-16(25)7-11-19/h1-13H,(H,26,28,30)/b20-13-.

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

[3-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 561.80 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126080602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).