N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C10H9BrF5NO2S — CID 107492988

IUPACN-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(F)c(F)c1)N(CCBr)CC(F)(F)F
InChIInChI=1S/C10H9BrF5NO2S/c11-3-4-17(6-10(14,15)16)20(18,19)7-1-2-8(12)9(13)5-7/h1-2,5H,3-4,6H2
InChIKeyJEIPMDCWFPZGMY-UHFFFAOYSA-N
MW382.15 g/mol
LogP2.91
Rot. Bonds5

About N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 107492988) has the molecular formula C10H9BrF5NO2S and a molecular weight of 382.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID107492988
Molecular FormulaC10H9BrF5NO2S
Molecular Weight382.15 g/mol
Exact Mass380.95
IUPAC NameN-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(F)c(F)c1)N(CCBr)CC(F)(F)F
InChIInChI=1S/C10H9BrF5NO2S/c11-3-4-17(6-10(14,15)16)20(18,19)7-1-2-8(12)9(13)5-7/h1-2,5H,3-4,6H2
InChIKeyJEIPMDCWFPZGMY-UHFFFAOYSA-N
XLogP2.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.15
LogP ≤ 52.91
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-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107492915
N-(2-bromoethyl)-5-fluoro-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
CID 107492981
4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 103697346
3-fluoro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107483804
3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61105113
3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107479743
N-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107492914
N-ethyl-3,4-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 54879245
2-[(3-chloro-4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261953
3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115328994
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 107492994
4-bromo-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 54941900

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 107492988) is N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is O=S(=O)(c1ccc(F)c(F)c1)N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is JEIPMDCWFPZGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF5NO2S/c11-3-4-17(6-10(14,15)16)20(18,19)7-1-2-8(12)9(13)5-7/h1-2,5H,3-4,6H2.
What are the key properties of N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 382.15 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 107492988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).