[2-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate

C25H18BrFN2O7S — CID 126082498

IUPAC[2-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H18BrFN2O7S/c1-14-3-9-18(10-4-14)37(33,34)36-22-20(26)12-15(13-21(22)35-2)11-19-23(30)28-25(32)29(24(19)31)17-7-5-16(27)6-8-17/h3-13H,1-2H3,(H,28,30,32)/b19-11+
InChIKeyYFSDGGRTJOZQQO-YBFXNURJSA-N
MW589.40 g/mol
LogP4.34
Rot. Bonds6

About [2-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate

[2-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 126082498) has the molecular formula C25H18BrFN2O7S and a molecular weight of 589.40 g/mol. Its IUPAC name is [2-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID126082498
Molecular FormulaC25H18BrFN2O7S
Molecular Weight589.40 g/mol
Exact Mass588.00
IUPAC Name[2-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H18BrFN2O7S/c1-14-3-9-18(10-4-14)37(33,34)36-22-20(26)12-15(13-21(22)35-2)11-19-23(30)28-25(32)29(24(19)31)17-7-5-16(27)6-8-17/h3-13H,1-2H3,(H,28,30,32)/b19-11+
InChIKeyYFSDGGRTJOZQQO-YBFXNURJSA-N
XLogP4.34
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.40
LogP ≤ 54.34
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-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126076629
[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126082547
(5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532531
[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-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126082471
[2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126077806
(5E)-5-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532477
[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
(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2261706
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
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126396424
[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126075115

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate (CID 126082498) is [2-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is YFSDGGRTJOZQQO-YBFXNURJSA-N. The full InChI is InChI=1S/C25H18BrFN2O7S/c1-14-3-9-18(10-4-14)37(33,34)36-22-20(26)12-15(13-21(22)35-2)11-19-23(30)28-25(32)29(24(19)31)17-7-5-16(27)6-8-17/h3-13H,1-2H3,(H,28,30,32)/b19-11+.
What are the key properties of [2-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
[2-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 589.40 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126082498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).