methyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

C25H15Cl3N2O8S — CID 126075860

IUPACmethyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3OS(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H15Cl3N2O8S/c1-37-24(33)13-2-6-17(7-3-13)30-23(32)19(22(31)29-25(30)34)11-14-10-16(27)12-20(28)21(14)38-39(35,36)18-8-4-15(26)5-9-18/h2-12H,1H3,(H,29,31,34)/b19-11+
InChIKeyXWXAJFKQVGAGHD-YBFXNURJSA-N
MW609.83 g/mol
LogP4.87
Rot. Bonds6

About methyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

methyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 126075860) has the molecular formula C25H15Cl3N2O8S and a molecular weight of 609.83 g/mol. Its IUPAC name is methyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
PubChem CID126075860
Molecular FormulaC25H15Cl3N2O8S
Molecular Weight609.83 g/mol
Exact Mass607.96
IUPAC Namemethyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3OS(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H15Cl3N2O8S/c1-37-24(33)13-2-6-17(7-3-13)30-23(32)19(22(31)29-25(30)34)11-14-10-16(27)12-20(28)21(14)38-39(35,36)18-8-4-15(26)5-9-18/h2-12H,1H3,(H,29,31,34)/b19-11+
InChIKeyXWXAJFKQVGAGHD-YBFXNURJSA-N
XLogP4.87
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.83
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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
[2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126071631
[2,6-dichloro-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126077611
[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126076629
[2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126077806
[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-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126071158
methyl 4-[(5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 2178942
methyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 2931056
[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126082547
[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126072374
[2,6-dibromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126072912

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The IUPAC name of methyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (CID 126075860) is methyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The canonical SMILES for methyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3OS(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The InChIKey is XWXAJFKQVGAGHD-YBFXNURJSA-N. The full InChI is InChI=1S/C25H15Cl3N2O8S/c1-37-24(33)13-2-6-17(7-3-13)30-23(32)19(22(31)29-25(30)34)11-14-10-16(27)12-20(28)21(14)38-39(35,36)18-8-4-15(26)5-9-18/h2-12H,1H3,(H,29,31,34)/b19-11+.
What are the key properties of methyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
methyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 609.83 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 126075860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).