4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide

C11H12BrFN2O2S — CID 116527511

IUPAC4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide
SMILESCCC(CC#N)NS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFN2O2S/c1-2-9(5-6-14)15-18(16,17)11-4-3-8(12)7-10(11)13/h3-4,7,9,15H,2,5H2,1H3
InChIKeyGKXBVCLWVRKVOZ-UHFFFAOYSA-N
MW335.20 g/mol
LogP2.56
Rot. Bonds5

About 4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide

4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide (PubChem CID 116527511) has the molecular formula C11H12BrFN2O2S and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide
PubChem CID116527511
Molecular FormulaC11H12BrFN2O2S
Molecular Weight335.20 g/mol
Exact Mass333.98
IUPAC Name4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide
SMILESCCC(CC#N)NS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFN2O2S/c1-2-9(5-6-14)15-18(16,17)11-4-3-8(12)7-10(11)13/h3-4,7,9,15H,2,5H2,1H3
InChIKeyGKXBVCLWVRKVOZ-UHFFFAOYSA-N
XLogP2.56
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62648307
4-bromo-N-[(2R)-butan-2-yl]-2-fluorobenzenesulfonamide
CID 95246466
3-(4-bromo-2-fluoroanilino)pentanenitrile
CID 43175166
4-bromo-2-fluoro-N-(4-methylhexan-2-yl)benzenesulfonamide
CID 116528688
4-bromo-N-ethyl-2-fluorobenzenesulfonamide
CID 116527445
4-bromo-2-fluoro-N-hexan-2-ylbenzenesulfonamide
CID 116528564
4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 116528836
2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide
CID 115650539
N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide
CID 62647600
(2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]pentanoic acid
CID 104934862
4-bromo-2-fluoro-N-propylbenzenesulfonamide
CID 116527446
2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide
CID 114132231

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide (CID 116527511) is 4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide is CCC(CC#N)NS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide?
The InChIKey is GKXBVCLWVRKVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O2S/c1-2-9(5-6-14)15-18(16,17)11-4-3-8(12)7-10(11)13/h3-4,7,9,15H,2,5H2,1H3.
What are the key properties of 4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide?
4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide has a molecular weight of 335.20 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 116527511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).