[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate

C24H15BrCl2N2O7S — CID 126076629

About [2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate

[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate (PubChem CID 126076629) has the molecular formula C24H15BrCl2N2O7S and a molecular weight of 626.27 g/mol. Its IUPAC name is [2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126076629
• Molecular Formula: C24H15BrCl2N2O7S
• Molecular Weight: 626.27 g/mol
• Exact Mass: 623.92
• IUPAC Name: [2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H15BrCl2N2O7S/c1-35-20-12-13(11-19(25)21(20)36-37(33,34)17-8-4-15(27)5-9-17)10-18-22(30)28-24(32)29(23(18)31)16-6-2-14(26)3-7-16/h2-12H,1H3,(H,28,30,32)/b18-10+
• InChIKey: YLEBWRJTHBZTIQ-VCHYOVAHSA-N
• XLogP: 5.20
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.27
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-bromo-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate (CID 126076629) is [2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate.

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

The canonical SMILES for [2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1.

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

The InChIKey is YLEBWRJTHBZTIQ-VCHYOVAHSA-N. The full InChI is InChI=1S/C24H15BrCl2N2O7S/c1-35-20-12-13(11-19(25)21(20)36-37(33,34)17-8-4-15(27)5-9-17)10-18-22(30)28-24(32)29(23(18)31)16-6-2-14(26)3-7-16/h2-12H,1H3,(H,28,30,32)/b18-10+.

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

[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate has a molecular weight of 626.27 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126076629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).