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

C24H17FN2O7S — CID 126075948

IUPAC[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H17FN2O7S/c1-33-21-14-15(7-12-20(21)34-35(31,32)18-5-3-2-4-6-18)13-19-22(28)26-24(30)27(23(19)29)17-10-8-16(25)9-11-17/h2-14H,1H3,(H,26,28,30)/b19-13+
InChIKeyJTCHBWFWEREZDS-CPNJWEJPSA-N
MW496.47 g/mol
LogP3.27
Rot. Bonds6

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

[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate (PubChem CID 126075948) has the molecular formula C24H17FN2O7S and a molecular weight of 496.47 g/mol. Its IUPAC name is [4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
PubChem CID126075948
Molecular FormulaC24H17FN2O7S
Molecular Weight496.47 g/mol
Exact Mass496.07
IUPAC Name[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H17FN2O7S/c1-33-21-14-15(7-12-20(21)34-35(31,32)18-5-3-2-4-6-18)13-19-22(28)26-24(30)27(23(19)29)17-10-8-16(25)9-11-17/h2-14H,1H3,(H,26,28,30)/b19-13+
InChIKeyJTCHBWFWEREZDS-CPNJWEJPSA-N
XLogP3.27
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 53.27
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate?
The IUPAC name of [4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate (CID 126075948) is [4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate.
What is the SMILES notation for [4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate?
The canonical SMILES for [4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate?
The InChIKey is JTCHBWFWEREZDS-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H17FN2O7S/c1-33-21-14-15(7-12-20(21)34-35(31,32)18-5-3-2-4-6-18)13-19-22(28)26-24(30)27(23(19)29)17-10-8-16(25)9-11-17/h2-14H,1H3,(H,26,28,30)/b19-13+.
What are the key properties of [4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate?
[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate has a molecular weight of 496.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 126075948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).