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

C25H18Cl2N2O6S — CID 126074921

IUPAC[2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccc(Cl)cc4)c(Cl)c3)C2=O)cc1C
InChIInChI=1S/C25H18Cl2N2O6S/c1-14-3-7-18(11-15(14)2)29-24(31)20(23(30)28-25(29)32)12-16-4-10-22(21(27)13-16)35-36(33,34)19-8-5-17(26)6-9-19/h3-13H,1-2H3,(H,28,30,32)/b20-12+
InChIKeyUFNBVFVVVWYRRR-UDWIEESQSA-N
MW545.40 g/mol
LogP5.04
Rot. Bonds5

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

[2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126074921) has the molecular formula C25H18Cl2N2O6S and a molecular weight of 545.40 g/mol. Its IUPAC name is [2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126074921
Molecular FormulaC25H18Cl2N2O6S
Molecular Weight545.40 g/mol
Exact Mass544.03
IUPAC Name[2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccc(Cl)cc4)c(Cl)c3)C2=O)cc1C
InChIInChI=1S/C25H18Cl2N2O6S/c1-14-3-7-18(11-15(14)2)29-24(31)20(23(30)28-25(29)32)12-16-4-10-22(21(27)13-16)35-36(33,34)19-8-5-17(26)6-9-19/h3-13H,1-2H3,(H,28,30,32)/b20-12+
InChIKeyUFNBVFVVVWYRRR-UDWIEESQSA-N
XLogP5.04
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.40
LogP ≤ 55.04
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'}

Analyze [2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-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-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126077371
[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
[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126074182
[2-chloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126071158
[4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126072070
[2,6-dichloro-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126077611
[3-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126071731
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1372867
[2-bromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126074761
[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126076629
[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 [2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 126074921) is [2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccc(Cl)cc4)c(Cl)c3)C2=O)cc1C.
What is the InChIKey of [2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is UFNBVFVVVWYRRR-UDWIEESQSA-N. The full InChI is InChI=1S/C25H18Cl2N2O6S/c1-14-3-7-18(11-15(14)2)29-24(31)20(23(30)28-25(29)32)12-16-4-10-22(21(27)13-16)35-36(33,34)19-8-5-17(26)6-9-19/h3-13H,1-2H3,(H,28,30,32)/b20-12+.
What are the key properties of [2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
[2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 545.40 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126074921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).