1-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methylmethanesulfonamide

C10H13BrFNO3S — CID 83093376

IUPAC1-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methylmethanesulfonamide
SMILESCN(CCOc1ccc(F)cc1)S(=O)(=O)CBr
InChIInChI=1S/C10H13BrFNO3S/c1-13(17(14,15)8-11)6-7-16-10-4-2-9(12)3-5-10/h2-5H,6-8H2,1H3
InChIKeyOEKDULNRCBORKK-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.82
Rot. Bonds6

About 1-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methylmethanesulfonamide

1-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methylmethanesulfonamide (PubChem CID 83093376) has the molecular formula C10H13BrFNO3S and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methylmethanesulfonamide
PubChem CID83093376
Molecular FormulaC10H13BrFNO3S
Molecular Weight326.19 g/mol
Exact Mass324.98
IUPAC Name1-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methylmethanesulfonamide
SMILESCN(CCOc1ccc(F)cc1)S(=O)(=O)CBr
InChIInChI=1S/C10H13BrFNO3S/c1-13(17(14,15)8-11)6-7-16-10-4-2-9(12)3-5-10/h2-5H,6-8H2,1H3
InChIKeyOEKDULNRCBORKK-UHFFFAOYSA-N
XLogP1.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluorophenoxy)ethyl]-N-methylethanesulfonamide
CID 61363430
N-[2-(4-fluorophenoxy)ethyl]-N-methylpropane-1-sulfonamide
CID 61383893
4-cyano-N-[2-(4-fluorophenoxy)ethyl]-N-methylbenzenesulfonamide
CID 26544726
4-fluoro-N-[3-(4-fluorophenoxy)propyl]-N-methylbenzenesulfonamide
CID 60602045
1-bromo-N-[2-(2-chlorophenoxy)ethyl]-N-methylmethanesulfonamide
CID 83084968
2-cyano-N-[2-(4-fluorophenoxy)ethyl]-N-methylbenzenesulfonamide
CID 26544727
N,N-diethyl-2-(4-fluorophenoxy)ethanamine
CID 867210
N-[2-(4-fluorophenoxy)ethyl]-N,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 60912110
2-(4-fluorophenoxy)-N-methyl-N-(2-pyridin-4-ylethyl)ethanesulfonamide
CID 110299926
2,4-difluoro-N-[3-(4-fluorophenoxy)propyl]-N-methylbenzenesulfonamide
CID 78870952
N-[3-(4-fluorophenoxy)propyl]-N-methylthiophene-2-sulfonamide
CID 39967068
N-[2-(2-bromo-5-fluorophenoxy)ethyl]-N-methylethanesulfonamide
CID 167826342

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methylmethanesulfonamide (CID 83093376) is 1-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methylmethanesulfonamide is CN(CCOc1ccc(F)cc1)S(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methylmethanesulfonamide?
The InChIKey is OEKDULNRCBORKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNO3S/c1-13(17(14,15)8-11)6-7-16-10-4-2-9(12)3-5-10/h2-5H,6-8H2,1H3.
What are the key properties of 1-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methylmethanesulfonamide?
1-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methylmethanesulfonamide has a molecular weight of 326.19 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 83093376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).