4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide

C12H17BrFNO2S — CID 116528836

IUPAC4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Br)cc1F)C(C)(C)C
InChIInChI=1S/C12H17BrFNO2S/c1-8(12(2,3)4)15-18(16,17)11-6-5-9(13)7-10(11)14/h5-8,15H,1-4H3
InChIKeyWOFUCTMUZXEEJO-UHFFFAOYSA-N
MW338.24 g/mol
LogP3.30
Rot. Bonds3

About 4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide

4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide (PubChem CID 116528836) has the molecular formula C12H17BrFNO2S and a molecular weight of 338.24 g/mol. Its IUPAC name is 4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
PubChem CID116528836
Molecular FormulaC12H17BrFNO2S
Molecular Weight338.24 g/mol
Exact Mass337.01
IUPAC Name4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Br)cc1F)C(C)(C)C
InChIInChI=1S/C12H17BrFNO2S/c1-8(12(2,3)4)15-18(16,17)11-6-5-9(13)7-10(11)14/h5-8,15H,1-4H3
InChIKeyWOFUCTMUZXEEJO-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(2R)-butan-2-yl]-2-fluorobenzenesulfonamide
CID 95246466
4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 104919134
methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
CID 104889696
4-bromo-2-fluoro-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102907724
4-bromo-2-fluoro-N-(4-methylhexan-2-yl)benzenesulfonamide
CID 116528688
4-bromo-2-fluoro-N-hexan-2-ylbenzenesulfonamide
CID 116528564
2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
CID 115622947
N-(1-amino-2,3-dimethylbutan-2-yl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527968
4-bromo-N-ethyl-2-fluorobenzenesulfonamide
CID 116527445
4-amino-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 113457653
N-(2-amino-1-cyclopropylethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527910
4-bromo-N-(2,6-difluorophenyl)-2-fluorobenzenesulfonamide
CID 116528169

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide (CID 116528836) is 4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide is CC(NS(=O)(=O)c1ccc(Br)cc1F)C(C)(C)C.
What is the InChIKey of 4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide?
The InChIKey is WOFUCTMUZXEEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2S/c1-8(12(2,3)4)15-18(16,17)11-6-5-9(13)7-10(11)14/h5-8,15H,1-4H3.
What are the key properties of 4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide?
4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide has a molecular weight of 338.24 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 116528836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).