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

C25H17BrCl2N2O7S — CID 126081256

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

[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate (PubChem CID 126081256) has the molecular formula C25H17BrCl2N2O7S and a molecular weight of 640.30 g/mol. Its IUPAC name is [2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126081256
• Molecular Formula: C25H17BrCl2N2O7S
• Molecular Weight: 640.30 g/mol
• Exact Mass: 637.93
• IUPAC Name: [2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H17BrCl2N2O7S/c1-2-36-21-12-14(11-20(26)22(21)37-38(34,35)18-8-6-15(27)7-9-18)10-19-23(31)29-25(33)30(24(19)32)17-5-3-4-16(28)13-17/h3-13H,2H2,1H3,(H,29,31,33)/b19-10+
• InChIKey: NTZJMLLUDVXCKU-VXLYETTFSA-N
• XLogP: 5.59
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.30
LogP ≤ 5	5.59
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-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate (CID 126081256) is [2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate.

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

The canonical SMILES for [2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1.

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

The InChIKey is NTZJMLLUDVXCKU-VXLYETTFSA-N. The full InChI is InChI=1S/C25H17BrCl2N2O7S/c1-2-36-21-12-14(11-20(26)22(21)37-38(34,35)18-8-6-15(27)7-9-18)10-19-23(31)29-25(33)30(24(19)32)17-5-3-4-16(28)13-17/h3-13H,2H2,1H3,(H,29,31,33)/b19-10+.

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

[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate has a molecular weight of 640.30 g/mol, XLogP of 5.59, 7 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-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126081256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).