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

C26H20Cl2N2O7S — CID 126077806

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

[2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate (PubChem CID 126077806) has the molecular formula C26H20Cl2N2O7S and a molecular weight of 575.43 g/mol. Its IUPAC name is [2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126077806
• Molecular Formula: C26H20Cl2N2O7S
• Molecular Weight: 575.43 g/mol
• Exact Mass: 574.04
• IUPAC Name: [2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H20Cl2N2O7S/c1-14-4-7-18(10-15(14)2)30-25(32)20(24(31)29-26(30)33)11-16-12-21(28)23(22(13-16)36-3)37-38(34,35)19-8-5-17(27)6-9-19/h4-13H,1-3H3,(H,29,31,33)/b20-11+
• InChIKey: OGZXJAJTXHHYQX-RGVLZGJSSA-N
• XLogP: 5.05
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.43
LogP ≤ 5	5.05
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-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate (CID 126077806) is [2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate.

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

The canonical SMILES for [2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1.

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

The InChIKey is OGZXJAJTXHHYQX-RGVLZGJSSA-N. The full InChI is InChI=1S/C26H20Cl2N2O7S/c1-14-4-7-18(10-15(14)2)30-25(32)20(24(31)29-26(30)33)11-16-12-21(28)23(22(13-16)36-3)37-38(34,35)19-8-5-17(27)6-9-19/h4-13H,1-3H3,(H,29,31,33)/b20-11+.

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

[2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate has a molecular weight of 575.43 g/mol, XLogP of 5.05, 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-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126077806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).