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

C28H25BrN2O8S — CID 126138049

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

[4-bromo-2-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate (PubChem CID 126138049) has the molecular formula C28H25BrN2O8S and a molecular weight of 629.49 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [4-bromo-2-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
• PubChem CID: 126138049
• Molecular Formula: C28H25BrN2O8S
• Molecular Weight: 629.49 g/mol
• Exact Mass: 628.05
• IUPAC Name: [4-bromo-2-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OS(=O)(=O)c3ccccc3)C2=O)cc1OC
• InChI: InChI=1S/C28H25BrN2O8S/c1-3-13-38-24-11-9-18(14-25(24)37-2)17-31-27(33)22(26(32)30-28(31)34)16-19-15-20(29)10-12-23(19)39-40(35,36)21-7-5-4-6-8-21/h4-12,14-16H,3,13,17H2,1-2H3,(H,30,32,34)/b22-16+
• InChIKey: XWKCTZKJEDQYAW-CJLVFECKSA-N
• XLogP: 4.68
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.49
LogP ≤ 5	4.68
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 [4-bromo-2-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?

The IUPAC name of [4-bromo-2-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate (CID 126138049) is [4-bromo-2-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate.

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

The canonical SMILES for [4-bromo-2-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OS(=O)(=O)c3ccccc3)C2=O)cc1OC.

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

The InChIKey is XWKCTZKJEDQYAW-CJLVFECKSA-N. The full InChI is InChI=1S/C28H25BrN2O8S/c1-3-13-38-24-11-9-18(14-25(24)37-2)17-31-27(33)22(26(32)30-28(31)34)16-19-15-20(29)10-12-23(19)39-40(35,36)21-7-5-4-6-8-21/h4-12,14-16H,3,13,17H2,1-2H3,(H,30,32,34)/b22-16+.

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

[4-bromo-2-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 629.49 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126138049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).