N-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide

C9H9BrF3NO2S — CID 80670108

IUPACN-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide
SMILESCN(CCBr)S(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C9H9BrF3NO2S/c1-14(3-2-10)17(15,16)9-7(12)4-6(11)5-8(9)13/h4-5H,2-3H2,1H3
InChIKeyNPYZFQVHJZBUEF-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.12
Rot. Bonds4

About N-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide

N-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide (PubChem CID 80670108) has the molecular formula C9H9BrF3NO2S and a molecular weight of 332.14 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide
PubChem CID80670108
Molecular FormulaC9H9BrF3NO2S
Molecular Weight332.14 g/mol
Exact Mass330.95
IUPAC NameN-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide
SMILESCN(CCBr)S(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C9H9BrF3NO2S/c1-14(3-2-10)17(15,16)9-7(12)4-6(11)5-8(9)13/h4-5H,2-3H2,1H3
InChIKeyNPYZFQVHJZBUEF-UHFFFAOYSA-N
XLogP2.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromopentyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide
CID 107206320
N-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide
CID 62686253
2,4,6-trifluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387138
2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzenesulfonamide
CID 60844245
N-(2-bromoethyl)-5-fluoro-N-methylpyridine-3-sulfonamide
CID 80669199
N-(3-bromopropyl)-2,4-difluoro-N-methylbenzenesulfonamide
CID 106441786
4-amino-2,6-difluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79849886
4-amino-2,6-difluoro-N-methyl-N-pentylbenzenesulfonamide
CID 54888877
N-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide
CID 114189095
N-(1-chloropropan-2-yl)-2,4,6-trifluoro-N-methylbenzenesulfonamide
CID 104556498
2,4,6-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 119967473
2-bromo-4,6-difluoro-N-(2-hydroxyethyl)-N-propylbenzenesulfonamide
CID 61216060

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide (CID 80670108) is N-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide is CN(CCBr)S(=O)(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of N-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide?
The InChIKey is NPYZFQVHJZBUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO2S/c1-14(3-2-10)17(15,16)9-7(12)4-6(11)5-8(9)13/h4-5H,2-3H2,1H3.
What are the key properties of N-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide?
N-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide has a molecular weight of 332.14 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 80670108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).