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

C23H11Br2Cl3N2O6S — CID 126072912

IUPAC[2,6-dibromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESO=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(Br)c(OS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C23H11Br2Cl3N2O6S/c24-16-8-11(9-17(25)20(16)36-37(34,35)14-4-1-12(26)2-5-14)7-15-21(31)29-23(33)30(22(15)32)13-3-6-18(27)19(28)10-13/h1-10H,(H,29,31,33)/b15-7+
InChIKeyNIVWJGLQGDRWRW-VIZOYTHASA-N
MW709.58 g/mol
LogP6.61
Rot. Bonds5

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

[2,6-dibromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126072912) has the molecular formula C23H11Br2Cl3N2O6S and a molecular weight of 709.58 g/mol. Its IUPAC name is [2,6-dibromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2,6-dibromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126072912
Molecular FormulaC23H11Br2Cl3N2O6S
Molecular Weight709.58 g/mol
Exact Mass705.78
IUPAC Name[2,6-dibromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESO=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(Br)c(OS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C23H11Br2Cl3N2O6S/c24-16-8-11(9-17(25)20(16)36-37(34,35)14-4-1-12(26)2-5-14)7-15-21(31)29-23(33)30(22(15)32)13-3-6-18(27)19(28)10-13/h1-10H,(H,29,31,33)/b15-7+
InChIKeyNIVWJGLQGDRWRW-VIZOYTHASA-N
XLogP6.61
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.58
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[2,6-dibromo-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126073062
[4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126072070
[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126076629
[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126075115
[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126082547
[2-bromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126074761
[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126081256
[2-bromo-6-methoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126074823
[2,6-dichloro-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126077611
[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126081465
[2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126077806
[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126072374

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2,6-dibromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 126072912) is [2,6-dibromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2,6-dibromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2,6-dibromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is O=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(Br)c(OS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of [2,6-dibromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is NIVWJGLQGDRWRW-VIZOYTHASA-N. The full InChI is InChI=1S/C23H11Br2Cl3N2O6S/c24-16-8-11(9-17(25)20(16)36-37(34,35)14-4-1-12(26)2-5-14)7-15-21(31)29-23(33)30(22(15)32)13-3-6-18(27)19(28)10-13/h1-10H,(H,29,31,33)/b15-7+.
What are the key properties of [2,6-dibromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
[2,6-dibromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 709.58 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126072912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).