[2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate

C22H19BrClNO4S — CID 126221604

IUPAC[2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
SMILESCCc1ccc(/N=C/c2cc(Br)c(OS(=O)(=O)c3ccc(Cl)cc3)c(OC)c2)cc1
InChIInChI=1S/C22H19BrClNO4S/c1-3-15-4-8-18(9-5-15)25-14-16-12-20(23)22(21(13-16)28-2)29-30(26,27)19-10-6-17(24)7-11-19/h4-14H,3H2,1-2H3/b25-14+
InChIKeyYCJGLEFRERBWQZ-AFUMVMLFSA-N
MW508.82 g/mol
LogP6.19
Rot. Bonds7

About [2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate

[2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate (PubChem CID 126221604) has the molecular formula C22H19BrClNO4S and a molecular weight of 508.82 g/mol. Its IUPAC name is [2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
PubChem CID126221604
Molecular FormulaC22H19BrClNO4S
Molecular Weight508.82 g/mol
Exact Mass506.99
IUPAC Name[2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
SMILESCCc1ccc(/N=C/c2cc(Br)c(OS(=O)(=O)c3ccc(Cl)cc3)c(OC)c2)cc1
InChIInChI=1S/C22H19BrClNO4S/c1-3-15-4-8-18(9-5-15)25-14-16-12-20(23)22(21(13-16)28-2)29-30(26,27)19-10-6-17(24)7-11-19/h4-14H,3H2,1-2H3/b25-14+
InChIKeyYCJGLEFRERBWQZ-AFUMVMLFSA-N
XLogP6.19
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.82
LogP ≤ 56.19
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'}

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Related Compounds

[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126217491
[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126072572
[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126205142
[3-[(4-ethylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126220218
[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126214007
2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenol
CID 137021949
1-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126215718
1-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-ethylphenyl)methanimine
CID 126222908
[2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126224818
[2-bromo-4-[(4-ethoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126221242
1-(3-bromo-4-methoxyphenyl)-N-(4-ethylphenyl)methanimine
CID 50887206
[2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
CID 126074730

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate (CID 126221604) is [2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate is CCc1ccc(/N=C/c2cc(Br)c(OS(=O)(=O)c3ccc(Cl)cc3)c(OC)c2)cc1.
What is the InChIKey of [2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate?
The InChIKey is YCJGLEFRERBWQZ-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H19BrClNO4S/c1-3-15-4-8-18(9-5-15)25-14-16-12-20(23)22(21(13-16)28-2)29-30(26,27)19-10-6-17(24)7-11-19/h4-14H,3H2,1-2H3/b25-14+.
What are the key properties of [2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate?
[2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate has a molecular weight of 508.82 g/mol, XLogP of 6.19, 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-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126221604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).