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

C25H17Br2ClN2O7S — CID 126075115

IUPAC[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OS(=O)(=O)c4ccc(Cl)cc4)c(Br)c3)C2=O)cc1
InChIInChI=1S/C25H17Br2ClN2O7S/c1-2-36-17-7-5-16(6-8-17)30-24(32)19(23(31)29-25(30)33)11-14-12-20(26)22(21(27)13-14)37-38(34,35)18-9-3-15(28)4-10-18/h3-13H,2H2,1H3,(H,29,31,33)/b19-11+
InChIKeyVAKCUFIMCIGIJL-YBFXNURJSA-N
MW684.75 g/mol
LogP5.70
Rot. Bonds7

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

[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126075115) has the molecular formula C25H17Br2ClN2O7S and a molecular weight of 684.75 g/mol. Its IUPAC name is [2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126075115
Molecular FormulaC25H17Br2ClN2O7S
Molecular Weight684.75 g/mol
Exact Mass681.88
IUPAC Name[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OS(=O)(=O)c4ccc(Cl)cc4)c(Br)c3)C2=O)cc1
InChIInChI=1S/C25H17Br2ClN2O7S/c1-2-36-17-7-5-16(6-8-17)30-24(32)19(23(31)29-25(30)33)11-14-12-20(26)22(21(27)13-14)37-38(34,35)18-9-3-15(28)4-10-18/h3-13H,2H2,1H3,(H,29,31,33)/b19-11+
InChIKeyVAKCUFIMCIGIJL-YBFXNURJSA-N
XLogP5.70
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.75
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-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-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126072912
methyl 4-[(5E)-5-[[3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-ethoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126073128
[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-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126072374
[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126082547
[2,6-dichloro-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126077611
(5E)-1-(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363676
[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126082593
(5E)-5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126054123
[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126074182

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 126075115) is [2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OS(=O)(=O)c4ccc(Cl)cc4)c(Br)c3)C2=O)cc1.
What is the InChIKey of [2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is VAKCUFIMCIGIJL-YBFXNURJSA-N. The full InChI is InChI=1S/C25H17Br2ClN2O7S/c1-2-36-17-7-5-16(6-8-17)30-24(32)19(23(31)29-25(30)33)11-14-12-20(26)22(21(27)13-14)37-38(34,35)18-9-3-15(28)4-10-18/h3-13H,2H2,1H3,(H,29,31,33)/b19-11+.
What are the key properties of [2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 684.75 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126075115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).