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

C17H9Cl3N2O6S — CID 126076865

IUPAC[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESO=C1NC(=O)C(=Cc2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)C(=O)N1
InChIInChI=1S/C17H9Cl3N2O6S/c18-9-1-3-10(4-2-9)29(26,27)28-14-12(19)6-8(7-13(14)20)5-11-15(23)21-17(25)22-16(11)24/h1-7H,(H2,21,22,23,24,25)
InChIKeyYLTFWDUDNLDAMS-UHFFFAOYSA-N
MW475.69 g/mol
LogP3.16
Rot. Bonds4

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

[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126076865) has the molecular formula C17H9Cl3N2O6S and a molecular weight of 475.69 g/mol. Its IUPAC name is [2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126076865
Molecular FormulaC17H9Cl3N2O6S
Molecular Weight475.69 g/mol
Exact Mass473.92
IUPAC Name[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESO=C1NC(=O)C(=Cc2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)C(=O)N1
InChIInChI=1S/C17H9Cl3N2O6S/c18-9-1-3-10(4-2-9)29(26,27)28-14-12(19)6-8(7-13(14)20)5-11-15(23)21-17(25)22-16(11)24/h1-7H,(H2,21,22,23,24,25)
InChIKeyYLTFWDUDNLDAMS-UHFFFAOYSA-N
XLogP3.16
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.69
LogP ≤ 53.16
H-Bond Donors ≤ 52
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'}

Analyze [2,6-dichloro-4-[(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

[2,6-dichloro-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126078113
[2,6-dichloro-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126077611
[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
CID 126078277
[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126076053
[2-chloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126071158
[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
[2,6-dibromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126072912
[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126077371
[2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
CID 126075569
[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126072374
(2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate
CID 22886382

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (CID 126076865) is [2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is O=C1NC(=O)C(=Cc2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)C(=O)N1.
What is the InChIKey of [2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is YLTFWDUDNLDAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3N2O6S/c18-9-1-3-10(4-2-9)29(26,27)28-14-12(19)6-8(7-13(14)20)5-11-15(23)21-17(25)22-16(11)24/h1-7H,(H2,21,22,23,24,25).
What are the key properties of [2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 475.69 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126076865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).