[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate

C25H18ClIN2O7S — CID 126070597

About [4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate

[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate (PubChem CID 126070597) has the molecular formula C25H18ClIN2O7S and a molecular weight of 652.85 g/mol. Its IUPAC name is [4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate
• PubChem CID: 126070597
• Molecular Formula: C25H18ClIN2O7S
• Molecular Weight: 652.85 g/mol
• Exact Mass: 651.96
• IUPAC Name: [4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H18ClIN2O7S/c1-2-35-21-13-15(12-20(27)22(21)36-37(33,34)18-9-4-3-5-10-18)11-19-23(30)28-25(32)29(24(19)31)17-8-6-7-16(26)14-17/h3-14H,2H2,1H3,(H,28,30,32)/b19-11+
• InChIKey: CEMORGGSSNPPSF-YBFXNURJSA-N
• XLogP: 4.78
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.85
LogP ≤ 5	4.78
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': 'iodine', '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 [4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate?

The IUPAC name of [4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate (CID 126070597) is [4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate.

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

The canonical SMILES for [4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OS(=O)(=O)c1ccccc1.

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

The InChIKey is CEMORGGSSNPPSF-YBFXNURJSA-N. The full InChI is InChI=1S/C25H18ClIN2O7S/c1-2-35-21-13-15(12-20(27)22(21)36-37(33,34)18-9-4-3-5-10-18)11-19-23(30)28-25(32)29(24(19)31)17-8-6-7-16(26)14-17/h3-14H,2H2,1H3,(H,28,30,32)/b19-11+.

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

[4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate has a molecular weight of 652.85 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate is sourced from PubChem (CID 126070597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).