N-[1-(4-bromo-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide

C12H17BrFNO2S — CID 86688557

IUPACN-[1-(4-bromo-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide
SMILESCC(NS(=O)(=O)C(C)(C)C)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H17BrFNO2S/c1-8(15-18(16,17)12(2,3)4)9-5-6-10(13)11(14)7-9/h5-8,15H,1-4H3
InChIKeyNXYFLNOJQQRAAS-UHFFFAOYSA-N
MW338.24 g/mol
LogP3.37
Rot. Bonds3

About N-[1-(4-bromo-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide

N-[1-(4-bromo-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide (PubChem CID 86688557) has the molecular formula C12H17BrFNO2S and a molecular weight of 338.24 g/mol. Its IUPAC name is N-[1-(4-bromo-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-bromo-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide
PubChem CID86688557
Molecular FormulaC12H17BrFNO2S
Molecular Weight338.24 g/mol
Exact Mass337.01
IUPAC NameN-[1-(4-bromo-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide
SMILESCC(NS(=O)(=O)C(C)(C)C)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H17BrFNO2S/c1-8(15-18(16,17)12(2,3)4)9-5-6-10(13)11(14)7-9/h5-8,15H,1-4H3
InChIKeyNXYFLNOJQQRAAS-UHFFFAOYSA-N
XLogP3.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(1R)-1-(4-bromophenyl)ethyl]-3-fluorobenzenesulfonamide
CID 107868995
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
N-[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide
CID 175233187
2-(4-bromo-3-fluorophenyl)propan-1-ol
CID 117337341
4-bromo-3-fluoro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 103697593
N-[(1S)-1-(1-benzothiophen-6-yl)ethyl]-2-methylpropane-2-sulfonamide
CID 178165232
N-[1-(3,4-difluorophenyl)ethyl]methanesulfonamide
CID 47121816
1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene
CID 153332149
2-[1-(4-bromo-3-fluorophenyl)ethylamino]propane-1,3-diol
CID 115733556
2-[1-(4-bromo-3-fluorophenyl)ethylamino]-N-methylacetamide
CID 115733479
N-[1-(4-tert-butylphenyl)ethyl]-2,4-difluorobenzenesulfonamide
CID 22772322
methyl 2-(4-bromo-3-fluorophenyl)-2-(methylamino)acetate
CID 81437181

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[1-(4-bromo-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide (CID 86688557) is N-[1-(4-bromo-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[1-(4-bromo-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[1-(4-bromo-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide is CC(NS(=O)(=O)C(C)(C)C)c1ccc(Br)c(F)c1.
What is the InChIKey of N-[1-(4-bromo-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide?
The InChIKey is NXYFLNOJQQRAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2S/c1-8(15-18(16,17)12(2,3)4)9-5-6-10(13)11(14)7-9/h5-8,15H,1-4H3.
What are the key properties of N-[1-(4-bromo-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide?
N-[1-(4-bromo-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide has a molecular weight of 338.24 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 86688557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).