[2,4-dibromo-6-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate

C24H15Br2N3O8S — CID 126050176

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

[2,4-dibromo-6-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126050176) has the molecular formula C24H15Br2N3O8S and a molecular weight of 665.27 g/mol. Its IUPAC name is [2,4-dibromo-6-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
• PubChem CID: 126050176
• Molecular Formula: C24H15Br2N3O8S
• Molecular Weight: 665.27 g/mol
• Exact Mass: 662.89
• IUPAC Name: [2,4-dibromo-6-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)cc2/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1
• InChI: InChI=1S/C24H15Br2N3O8S/c1-13-5-7-18(8-6-13)38(35,36)37-21-14(9-15(25)11-20(21)26)10-19-22(30)27-24(32)28(23(19)31)16-3-2-4-17(12-16)29(33)34/h2-12H,1H3,(H,27,30,32)/b19-10+
• InChIKey: AHRRDIYSFKIYGZ-VXLYETTFSA-N
• XLogP: 4.86
• TPSA: 152.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.27
LogP ≤ 5	4.86
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2,4-dibromo-6-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 126050176) is [2,4-dibromo-6-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [2,4-dibromo-6-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)cc2/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1.

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

The InChIKey is AHRRDIYSFKIYGZ-VXLYETTFSA-N. The full InChI is InChI=1S/C24H15Br2N3O8S/c1-13-5-7-18(8-6-13)38(35,36)37-21-14(9-15(25)11-20(21)26)10-19-22(30)27-24(32)28(23(19)31)16-3-2-4-17(12-16)29(33)34/h2-12H,1H3,(H,27,30,32)/b19-10+.

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

[2,4-dibromo-6-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 665.27 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126050176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).