[2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate

C21H17BrClNO4S — CID 126221242

IUPAC[2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCOc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)cc1
InChIInChI=1S/C21H17BrClNO4S/c1-2-27-18-8-6-17(7-9-18)24-14-15-3-12-21(20(22)13-15)28-29(25,26)19-10-4-16(23)5-11-19/h3-14H,2H2,1H3/b24-14+
InChIKeyZGXSPIDDWYOFLJ-ZVHZXABRSA-N
MW494.79 g/mol
LogP6.02
Rot. Bonds7

About [2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate

[2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126221242) has the molecular formula C21H17BrClNO4S and a molecular weight of 494.79 g/mol. Its IUPAC name is [2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126221242
Molecular FormulaC21H17BrClNO4S
Molecular Weight494.79 g/mol
Exact Mass492.98
IUPAC Name[2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCOc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)cc1
InChIInChI=1S/C21H17BrClNO4S/c1-2-27-18-8-6-17(7-9-18)24-14-15-3-12-21(20(22)13-15)28-29(25,26)19-10-4-16(23)5-11-19/h3-14H,2H2,1H3/b24-14+
InChIKeyZGXSPIDDWYOFLJ-ZVHZXABRSA-N
XLogP6.02
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.79
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-bromo-4-[(4-ethoxyphenyl)iminomethyl]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-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126222203
[4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126217097
[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126217491
[2-ethoxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214040
1-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126217830
[2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126221604
[3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126207081
1-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126221363
[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126205142
[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126221621
[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126225468
[3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126220218

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate (CID 126221242) is [2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate is CCOc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)cc1.
What is the InChIKey of [2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is ZGXSPIDDWYOFLJ-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H17BrClNO4S/c1-2-27-18-8-6-17(7-9-18)24-14-15-3-12-21(20(22)13-15)28-29(25,26)19-10-4-16(23)5-11-19/h3-14H,2H2,1H3/b24-14+.
What are the key properties of [2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate?
[2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 494.79 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126221242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).