[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate

C24H16ClFN2O7S — CID 126082471

About [2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate

[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate (PubChem CID 126082471) has the molecular formula C24H16ClFN2O7S and a molecular weight of 530.92 g/mol. Its IUPAC name is [2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate
• PubChem CID: 126082471
• Molecular Formula: C24H16ClFN2O7S
• Molecular Weight: 530.92 g/mol
• Exact Mass: 530.04
• IUPAC Name: [2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Cl)c1OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H16ClFN2O7S/c1-34-20-13-14(12-19(25)21(20)35-36(32,33)17-5-3-2-4-6-17)11-18-22(29)27-24(31)28(23(18)30)16-9-7-15(26)8-10-16/h2-13H,1H3,(H,27,29,31)/b18-11+
• InChIKey: XVYBPAGISBHCPF-WOJGMQOQSA-N
• XLogP: 3.92
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.92
LogP ≤ 5	3.92
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-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate?

The IUPAC name of [2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate (CID 126082471) is [2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate.

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

The canonical SMILES for [2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Cl)c1OS(=O)(=O)c1ccccc1.

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

The InChIKey is XVYBPAGISBHCPF-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H16ClFN2O7S/c1-34-20-13-14(12-19(25)21(20)35-36(32,33)17-5-3-2-4-6-17)11-18-22(29)27-24(31)28(23(18)30)16-9-7-15(26)8-10-16/h2-13H,1H3,(H,27,29,31)/b18-11+.

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

[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate has a molecular weight of 530.92 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 126082471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).