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

C24H15BrClN3O9S — CID 126074823

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

[2-bromo-6-methoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126074823) has the molecular formula C24H15BrClN3O9S and a molecular weight of 636.82 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [2-bromo-6-methoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126074823
• Molecular Formula: C24H15BrClN3O9S
• Molecular Weight: 636.82 g/mol
• Exact Mass: 634.94
• IUPAC Name: [2-bromo-6-methoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H15BrClN3O9S/c1-37-20-12-13(11-19(25)21(20)38-39(35,36)17-8-2-14(26)3-9-17)10-18-22(30)27-24(32)28(23(18)31)15-4-6-16(7-5-15)29(33)34/h2-12H,1H3,(H,27,30,32)/b18-10+
• InChIKey: SQZLXPCNMCIBQK-VCHYOVAHSA-N
• XLogP: 4.45
• TPSA: 162.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.82
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-bromo-6-methoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 126074823) is [2-bromo-6-methoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

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

The canonical SMILES for [2-bromo-6-methoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1.

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

The InChIKey is SQZLXPCNMCIBQK-VCHYOVAHSA-N. The full InChI is InChI=1S/C24H15BrClN3O9S/c1-37-20-12-13(11-19(25)21(20)38-39(35,36)17-8-2-14(26)3-9-17)10-18-22(30)27-24(32)28(23(18)31)15-4-6-16(7-5-15)29(33)34/h2-12H,1H3,(H,27,30,32)/b18-10+.

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

[2-bromo-6-methoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 636.82 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-6-methoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126074823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).