N-(1-bromo-4-methylpentan-3-yl)-4-fluorobenzenesulfonamide

C12H17BrFNO2S — CID 106356294

IUPACN-(1-bromo-4-methylpentan-3-yl)-4-fluorobenzenesulfonamide
SMILESCC(C)C(CCBr)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H17BrFNO2S/c1-9(2)12(7-8-13)15-18(16,17)11-5-3-10(14)4-6-11/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeyJRMBSEOJSLCBNC-UHFFFAOYSA-N
MW338.24 g/mol
LogP2.91
Rot. Bonds6

About N-(1-bromo-4-methylpentan-3-yl)-4-fluorobenzenesulfonamide

N-(1-bromo-4-methylpentan-3-yl)-4-fluorobenzenesulfonamide (PubChem CID 106356294) has the molecular formula C12H17BrFNO2S and a molecular weight of 338.24 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-3-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-3-yl)-4-fluorobenzenesulfonamide
PubChem CID106356294
Molecular FormulaC12H17BrFNO2S
Molecular Weight338.24 g/mol
Exact Mass337.01
IUPAC NameN-(1-bromo-4-methylpentan-3-yl)-4-fluorobenzenesulfonamide
SMILESCC(C)C(CCBr)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H17BrFNO2S/c1-9(2)12(7-8-13)15-18(16,17)11-5-3-10(14)4-6-11/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeyJRMBSEOJSLCBNC-UHFFFAOYSA-N
XLogP2.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-bromo-4-methylpentan-2-yl)-4-fluorobenzenesulfonamide
CID 114297205
4-(4-fluorophenyl)-N-[3-methyl-1-(triazol-2-yl)butan-2-yl]benzenesulfonamide
CID 121177007
N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide
CID 97070553
N-(1-amino-4-methylpentan-3-yl)-3,4-difluorobenzenesulfonamide
CID 106357386
N-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide
CID 114294704
4-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]benzenesulfonamide
CID 61060131
N-(3-bromo-2-methylpropyl)-4-fluorobenzenesulfonamide
CID 114298088
N-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 106356414
N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide
CID 114294982
4-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 7937746
N-[(3S,6R)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide;N-[(3R,6R)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide;N-[(3S,6S)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide;N-[(3R,6S)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide
CID 162170045
4-acetyl-N-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]benzenesulfonamide
CID 26544292

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-4-fluorobenzenesulfonamide (CID 106356294) is N-(1-bromo-4-methylpentan-3-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-3-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-3-yl)-4-fluorobenzenesulfonamide is CC(C)C(CCBr)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(1-bromo-4-methylpentan-3-yl)-4-fluorobenzenesulfonamide?
The InChIKey is JRMBSEOJSLCBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2S/c1-9(2)12(7-8-13)15-18(16,17)11-5-3-10(14)4-6-11/h3-6,9,12,15H,7-8H2,1-2H3.
What are the key properties of N-(1-bromo-4-methylpentan-3-yl)-4-fluorobenzenesulfonamide?
N-(1-bromo-4-methylpentan-3-yl)-4-fluorobenzenesulfonamide has a molecular weight of 338.24 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-3-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 106356294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).