[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate

C24H17ClN2O6S — CID 126071458

IUPAC[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
SMILESCc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2ccccc2OS(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C24H17ClN2O6S/c1-15-19(25)11-7-12-20(15)27-23(29)18(22(28)26-24(27)30)14-16-8-5-6-13-21(16)33-34(31,32)17-9-3-2-4-10-17/h2-14H,1H3,(H,26,28,30)/b18-14+
InChIKeyFYVORTKERUHNJT-NBVRZTHBSA-N
MW496.93 g/mol
LogP4.08
Rot. Bonds5

About [2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate

[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate (PubChem CID 126071458) has the molecular formula C24H17ClN2O6S and a molecular weight of 496.93 g/mol. Its IUPAC name is [2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
PubChem CID126071458
Molecular FormulaC24H17ClN2O6S
Molecular Weight496.93 g/mol
Exact Mass496.05
IUPAC Name[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
SMILESCc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2ccccc2OS(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C24H17ClN2O6S/c1-15-19(25)11-7-12-20(15)27-23(29)18(22(28)26-24(27)30)14-16-8-5-6-13-21(16)33-34(31,32)17-9-3-2-4-10-17/h2-14H,1H3,(H,26,28,30)/b18-14+
InChIKeyFYVORTKERUHNJT-NBVRZTHBSA-N
XLogP4.08
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.93
LogP ≤ 54.08
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-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 2185811
[2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126076093
2-[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2179499
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126256010
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126100605
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126247656
2-[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126227936
(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126245922
(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126095219
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126239650
1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2939299
[2,6-dichloro-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126078113

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate (CID 126071458) is [2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate is Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2ccccc2OS(=O)(=O)c2ccccc2)C1=O.
What is the InChIKey of [2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is FYVORTKERUHNJT-NBVRZTHBSA-N. The full InChI is InChI=1S/C24H17ClN2O6S/c1-15-19(25)11-7-12-20(15)27-23(29)18(22(28)26-24(27)30)14-16-8-5-6-13-21(16)33-34(31,32)17-9-3-2-4-10-17/h2-14H,1H3,(H,26,28,30)/b18-14+.
What are the key properties of [2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?
[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 496.93 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126071458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).