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

C30H20Cl2N2O7S — CID 126076232

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

[4-chloro-2-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126076232) has the molecular formula C30H20Cl2N2O7S and a molecular weight of 623.47 g/mol. Its IUPAC name is [4-chloro-2-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [4-chloro-2-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126076232
• Molecular Formula: C30H20Cl2N2O7S
• Molecular Weight: 623.47 g/mol
• Exact Mass: 622.04
• IUPAC Name: [4-chloro-2-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• SMILES: O=C1NC(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)/C1=C/c1cc(Cl)ccc1OS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H20Cl2N2O7S/c31-21-6-13-25(14-7-21)42(38,39)41-27-15-8-22(32)16-20(27)17-26-28(35)33-30(37)34(29(26)36)23-9-11-24(12-10-23)40-18-19-4-2-1-3-5-19/h1-17H,18H2,(H,33,35,37)/b26-17+
• InChIKey: XZBJNBQSMJIPHP-YZSQISJMSA-N
• XLogP: 6.01
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.47
LogP ≤ 5	6.01
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 [4-chloro-2-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [4-chloro-2-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 126076232) is [4-chloro-2-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

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

The canonical SMILES for [4-chloro-2-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is O=C1NC(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)/C1=C/c1cc(Cl)ccc1OS(=O)(=O)c1ccc(Cl)cc1.

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

The InChIKey is XZBJNBQSMJIPHP-YZSQISJMSA-N. The full InChI is InChI=1S/C30H20Cl2N2O7S/c31-21-6-13-25(14-7-21)42(38,39)41-27-15-8-22(32)16-20(27)17-26-28(35)33-30(37)34(29(26)36)23-9-11-24(12-10-23)40-18-19-4-2-1-3-5-19/h1-17H,18H2,(H,33,35,37)/b26-17+.

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

[4-chloro-2-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 623.47 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126076232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).