2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate

C17H17BrFNO5S — CID 33077530

IUPAC2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H17BrFNO5S/c1-20(2)26(22,23)14-6-4-13(5-7-14)24-9-10-25-17(21)15-8-3-12(18)11-16(15)19/h3-8,11H,9-10H2,1-2H3
InChIKeyKGONIYCPSRGSTK-UHFFFAOYSA-N
MW446.29 g/mol
LogP3.07
Rot. Bonds7

About 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate

2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate (PubChem CID 33077530) has the molecular formula C17H17BrFNO5S and a molecular weight of 446.29 g/mol. Its IUPAC name is 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate
PubChem CID33077530
Molecular FormulaC17H17BrFNO5S
Molecular Weight446.29 g/mol
Exact Mass445.00
IUPAC Name2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H17BrFNO5S/c1-20(2)26(22,23)14-6-4-13(5-7-14)24-9-10-25-17(21)15-8-3-12(18)11-16(15)19/h3-8,11H,9-10H2,1-2H3
InChIKeyKGONIYCPSRGSTK-UHFFFAOYSA-N
XLogP3.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976122
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate
CID 39412489
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-fluoro-4-methylbenzoate
CID 9381384
2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2602447
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate
CID 32707326
2-(4-ethoxyphenoxy)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648928
2-[4-(dimethylsulfamoyl)phenoxy]ethyl (2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)acetate
CID 97254165
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate
CID 55703916
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-(4-ethylphenoxy)acetate
CID 39415083
4-[2-(2-bromo-4-fluorophenoxy)ethoxy]-N,N-dimethylbenzenesulfonamide
CID 39601918
4-(2-hydroxyethoxy)-N,N-dimethylbenzenesulfonamide
CID 63102404

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate?
The IUPAC name of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate (CID 33077530) is 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate.
What is the SMILES notation for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate?
The canonical SMILES for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate is CN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2ccc(Br)cc2F)cc1.
What is the InChIKey of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate?
The InChIKey is KGONIYCPSRGSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO5S/c1-20(2)26(22,23)14-6-4-13(5-7-14)24-9-10-25-17(21)15-8-3-12(18)11-16(15)19/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate?
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate has a molecular weight of 446.29 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 33077530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).