[2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate

C21H17Br2NO3S — CID 126218382

IUPAC[2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(/N=C/c2cc(Br)cc(Br)c2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H17Br2NO3S/c1-14-3-7-18(8-4-14)24-13-16-11-17(22)12-20(23)21(16)27-28(25,26)19-9-5-15(2)6-10-19/h3-13H,1-2H3/b24-13+
InChIKeyNPSKGJDHGYELQJ-ZMOGYAJESA-N
MW523.25 g/mol
LogP6.35
Rot. Bonds5

About [2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate

[2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126218382) has the molecular formula C21H17Br2NO3S and a molecular weight of 523.25 g/mol. Its IUPAC name is [2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID126218382
Molecular FormulaC21H17Br2NO3S
Molecular Weight523.25 g/mol
Exact Mass520.93
IUPAC Name[2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(/N=C/c2cc(Br)cc(Br)c2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H17Br2NO3S/c1-14-3-7-18(8-4-14)24-13-16-11-17(22)12-20(23)21(16)27-28(25,26)19-9-5-15(2)6-10-19/h3-13H,1-2H3/b24-13+
InChIKeyNPSKGJDHGYELQJ-ZMOGYAJESA-N
XLogP6.35
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.25
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate 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

[2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126216804
(2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate
CID 4770111
[2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126223634
[2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126218700
[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126223317
[4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126219818
1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126209921
[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126205142
2,4-dibromo-6-[[4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenol
CID 4655751
[2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126217420
1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone
CID 5186013
1-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126207810

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate (CID 126218382) is [2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is NPSKGJDHGYELQJ-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H17Br2NO3S/c1-14-3-7-18(8-4-14)24-13-16-11-17(22)12-20(23)21(16)27-28(25,26)19-9-5-15(2)6-10-19/h3-13H,1-2H3/b24-13+.
What are the key properties of [2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate?
[2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 523.25 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126218382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).