4-[2-(2-bromo-4-fluorophenoxy)ethoxy]-N,N-dimethylbenzenesulfonamide

C16H17BrFNO4S — CID 39601918

IUPAC4-[2-(2-bromo-4-fluorophenoxy)ethoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(OCCOc2ccc(F)cc2Br)cc1
InChIInChI=1S/C16H17BrFNO4S/c1-19(2)24(20,21)14-6-4-13(5-7-14)22-9-10-23-16-8-3-12(18)11-15(16)17/h3-8,11H,9-10H2,1-2H3
InChIKeyGSLAHJGRRLQHPO-UHFFFAOYSA-N
MW418.28 g/mol
LogP3.30
Rot. Bonds7

About 4-[2-(2-bromo-4-fluorophenoxy)ethoxy]-N,N-dimethylbenzenesulfonamide

4-[2-(2-bromo-4-fluorophenoxy)ethoxy]-N,N-dimethylbenzenesulfonamide (PubChem CID 39601918) has the molecular formula C16H17BrFNO4S and a molecular weight of 418.28 g/mol. Its IUPAC name is 4-[2-(2-bromo-4-fluorophenoxy)ethoxy]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-bromo-4-fluorophenoxy)ethoxy]-N,N-dimethylbenzenesulfonamide
PubChem CID39601918
Molecular FormulaC16H17BrFNO4S
Molecular Weight418.28 g/mol
Exact Mass417.00
IUPAC Name4-[2-(2-bromo-4-fluorophenoxy)ethoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(OCCOc2ccc(F)cc2Br)cc1
InChIInChI=1S/C16H17BrFNO4S/c1-19(2)24(20,21)14-6-4-13(5-7-14)22-9-10-23-16-8-3-12(18)11-15(16)17/h3-8,11H,9-10H2,1-2H3
InChIKeyGSLAHJGRRLQHPO-UHFFFAOYSA-N
XLogP3.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-amino-4-fluorobenzoate
CID 25486421
4-(2-hydroxyethoxy)-N,N-dimethylbenzenesulfonamide
CID 63102404
2-(2-bromo-4-fluorophenoxy)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 4797677
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate
CID 33077530
4-(2-bromo-4-fluorophenoxy)butan-2-one
CID 60666649
[4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine
CID 43531037
4-fluoro-N-[3-(4-fluorophenoxy)propyl]-N-methylbenzenesulfonamide
CID 60602045
2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene
CID 114472657
2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 30062305
N,N-dimethyl-4-[2-[methyl(2-phenoxyethyl)amino]ethoxy]benzenesulfonamide
CID 34689424
2-(2-bromo-4-fluorophenoxy)ethanamine
CID 22688771
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-fluoro-4-methylbenzoate
CID 9381384

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromo-4-fluorophenoxy)ethoxy]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-(2-bromo-4-fluorophenoxy)ethoxy]-N,N-dimethylbenzenesulfonamide (CID 39601918) is 4-[2-(2-bromo-4-fluorophenoxy)ethoxy]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(2-bromo-4-fluorophenoxy)ethoxy]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-(2-bromo-4-fluorophenoxy)ethoxy]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(OCCOc2ccc(F)cc2Br)cc1.
What is the InChIKey of 4-[2-(2-bromo-4-fluorophenoxy)ethoxy]-N,N-dimethylbenzenesulfonamide?
The InChIKey is GSLAHJGRRLQHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO4S/c1-19(2)24(20,21)14-6-4-13(5-7-14)22-9-10-23-16-8-3-12(18)11-15(16)17/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 4-[2-(2-bromo-4-fluorophenoxy)ethoxy]-N,N-dimethylbenzenesulfonamide?
4-[2-(2-bromo-4-fluorophenoxy)ethoxy]-N,N-dimethylbenzenesulfonamide has a molecular weight of 418.28 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromo-4-fluorophenoxy)ethoxy]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 39601918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).