[2-bromo-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate

C28H24BrClN2O8S — CID 126150778

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

[2-bromo-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126150778) has the molecular formula C28H24BrClN2O8S and a molecular weight of 663.93 g/mol. Its IUPAC name is [2-bromo-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [2-bromo-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126150778
• Molecular Formula: C28H24BrClN2O8S
• Molecular Weight: 663.93 g/mol
• Exact Mass: 662.01
• IUPAC Name: [2-bromo-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccc(Cl)cc4)c(Br)c3)C2=O)cc1OC
• InChI: InChI=1S/C28H24BrClN2O8S/c1-3-12-39-24-11-5-18(15-25(24)38-2)16-32-27(34)21(26(33)31-28(32)35)13-17-4-10-23(22(29)14-17)40-41(36,37)20-8-6-19(30)7-9-20/h4-11,13-15H,3,12,16H2,1-2H3,(H,31,33,35)/b21-13+
• InChIKey: ODVKRBCYNADRDN-FYJGNVAPSA-N
• XLogP: 5.33
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.93
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-bromo-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [2-bromo-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 126150778) is [2-bromo-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

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

The canonical SMILES for [2-bromo-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccc(Cl)cc4)c(Br)c3)C2=O)cc1OC.

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

The InChIKey is ODVKRBCYNADRDN-FYJGNVAPSA-N. The full InChI is InChI=1S/C28H24BrClN2O8S/c1-3-12-39-24-11-5-18(15-25(24)38-2)16-32-27(34)21(26(33)31-28(32)35)13-17-4-10-23(22(29)14-17)40-41(36,37)20-8-6-19(30)7-9-20/h4-11,13-15H,3,12,16H2,1-2H3,(H,31,33,35)/b21-13+.

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

[2-bromo-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 663.93 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126150778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).