4-bromo-2-fluoro-N-(4-methylhexan-2-yl)benzenesulfonamide

C13H19BrFNO2S — CID 116528688

IUPAC4-bromo-2-fluoro-N-(4-methylhexan-2-yl)benzenesulfonamide
SMILESCCC(C)CC(C)NS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H19BrFNO2S/c1-4-9(2)7-10(3)16-19(17,18)13-6-5-11(14)8-12(13)15/h5-6,8-10,16H,4,7H2,1-3H3
InChIKeyGQMFWHPQOAOFFS-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.69
Rot. Bonds6

About 4-bromo-2-fluoro-N-(4-methylhexan-2-yl)benzenesulfonamide

4-bromo-2-fluoro-N-(4-methylhexan-2-yl)benzenesulfonamide (PubChem CID 116528688) has the molecular formula C13H19BrFNO2S and a molecular weight of 352.27 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-(4-methylhexan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-(4-methylhexan-2-yl)benzenesulfonamide
PubChem CID116528688
Molecular FormulaC13H19BrFNO2S
Molecular Weight352.27 g/mol
Exact Mass351.03
IUPAC Name4-bromo-2-fluoro-N-(4-methylhexan-2-yl)benzenesulfonamide
SMILESCCC(C)CC(C)NS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H19BrFNO2S/c1-4-9(2)7-10(3)16-19(17,18)13-6-5-11(14)8-12(13)15/h5-6,8-10,16H,4,7H2,1-3H3
InChIKeyGQMFWHPQOAOFFS-UHFFFAOYSA-N
XLogP3.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.69
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-hexan-2-ylbenzenesulfonamide
CID 116528564
4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 116528836
4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide
CID 116527511
4-bromo-2-fluoro-N-[1-(furan-2-yl)propan-2-yl]benzenesulfonamide
CID 116528376
4-bromo-N-ethyl-2-fluorobenzenesulfonamide
CID 116527445
4-bromo-N-butan-2-yl-2-chlorobenzenesulfonamide
CID 42997510
methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
CID 104889696
4-bromo-2-fluoro-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 116527730
(2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]pentanoic acid
CID 104934862
4-bromo-2-fluoro-N-propylbenzenesulfonamide
CID 116527446
1-N-butan-2-yl-2-fluorobenzene-1,4-disulfonamide
CID 47358633

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-(4-methylhexan-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-(4-methylhexan-2-yl)benzenesulfonamide (CID 116528688) is 4-bromo-2-fluoro-N-(4-methylhexan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-(4-methylhexan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-(4-methylhexan-2-yl)benzenesulfonamide is CCC(C)CC(C)NS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-(4-methylhexan-2-yl)benzenesulfonamide?
The InChIKey is GQMFWHPQOAOFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO2S/c1-4-9(2)7-10(3)16-19(17,18)13-6-5-11(14)8-12(13)15/h5-6,8-10,16H,4,7H2,1-3H3.
What are the key properties of 4-bromo-2-fluoro-N-(4-methylhexan-2-yl)benzenesulfonamide?
4-bromo-2-fluoro-N-(4-methylhexan-2-yl)benzenesulfonamide has a molecular weight of 352.27 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-(4-methylhexan-2-yl)benzenesulfonamide is sourced from PubChem (CID 116528688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).