methyl 4-[(5E)-5-[[3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-ethoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

C27H20BrClN2O9S — CID 126073128

About methyl 4-[(5E)-5-[[3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-ethoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

methyl 4-[(5E)-5-[[3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-ethoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 126073128) has the molecular formula C27H20BrClN2O9S and a molecular weight of 663.89 g/mol. Its IUPAC name is methyl 4-[(5E)-5-[[3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-ethoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(5E)-5-[[3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-ethoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
• PubChem CID: 126073128
• Molecular Formula: C27H20BrClN2O9S
• Molecular Weight: 663.89 g/mol
• Exact Mass: 661.98
• IUPAC Name: methyl 4-[(5E)-5-[[3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-ethoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H20BrClN2O9S/c1-3-39-22-14-15(13-21(28)23(22)40-41(36,37)19-10-6-17(29)7-11-19)12-20-24(32)30-27(35)31(25(20)33)18-8-4-16(5-9-18)26(34)38-2/h4-14H,3H2,1-2H3,(H,30,32,35)/b20-12+
• InChIKey: PKQJLNTYGXMRAJ-UDWIEESQSA-N
• XLogP: 4.72
• TPSA: 145.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.89
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 methyl 4-[(5E)-5-[[3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-ethoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?

The IUPAC name of methyl 4-[(5E)-5-[[3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-ethoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (CID 126073128) is methyl 4-[(5E)-5-[[3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-ethoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

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

The canonical SMILES for methyl 4-[(5E)-5-[[3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-ethoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1.

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

The InChIKey is PKQJLNTYGXMRAJ-UDWIEESQSA-N. The full InChI is InChI=1S/C27H20BrClN2O9S/c1-3-39-22-14-15(13-21(28)23(22)40-41(36,37)19-10-6-17(29)7-11-19)12-20-24(32)30-27(35)31(25(20)33)18-8-4-16(5-9-18)26(34)38-2/h4-14H,3H2,1-2H3,(H,30,32,35)/b20-12+.

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

methyl 4-[(5E)-5-[[3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-ethoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 663.89 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(5E)-5-[[3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-ethoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 126073128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).