N-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide

C11H14BrF2NO2S — CID 113376804

IUPACN-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide
SMILESCC(Br)CC(C)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H14BrF2NO2S/c1-7(12)5-8(2)15-18(16,17)9-3-4-10(13)11(14)6-9/h3-4,6-8,15H,5H2,1-2H3
InChIKeyGMRWZGWMPBZSOD-UHFFFAOYSA-N
MW342.21 g/mol
LogP2.81
Rot. Bonds5

About N-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide

N-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide (PubChem CID 113376804) has the molecular formula C11H14BrF2NO2S and a molecular weight of 342.21 g/mol. Its IUPAC name is N-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide
PubChem CID113376804
Molecular FormulaC11H14BrF2NO2S
Molecular Weight342.21 g/mol
Exact Mass340.99
IUPAC NameN-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide
SMILESCC(Br)CC(C)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H14BrF2NO2S/c1-7(12)5-8(2)15-18(16,17)9-3-4-10(13)11(14)6-9/h3-4,6-8,15H,5H2,1-2H3
InChIKeyGMRWZGWMPBZSOD-UHFFFAOYSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.81
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-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide
CID 114294366
N-[(2R)-1-aminopropan-2-yl]-3,4-difluorobenzenesulfonamide
CID 104873374
4-bromo-3-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 107649944
3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 55172499
N-but-3-yn-2-yl-3,4-difluorobenzenesulfonamide
CID 114419126
4-bromo-3-fluoro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 103836294
N-(1-amino-4-methylpentan-3-yl)-3,4-difluorobenzenesulfonamide
CID 106357386
N-(4-bromopentan-2-yl)-3-fluoropyridine-2-sulfonamide
CID 103308397
methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404938
3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106898664
3,4-difluoro-N-(2-methylpropoxy)benzenesulfonamide
CID 82715795
3,4-difluoro-N-[(1S)-1-(furan-2-yl)ethyl]benzenesulfonamide
CID 8817807

Frequently Asked Questions

What is the IUPAC name of N-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide (CID 113376804) is N-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide is CC(Br)CC(C)NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide?
The InChIKey is GMRWZGWMPBZSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2NO2S/c1-7(12)5-8(2)15-18(16,17)9-3-4-10(13)11(14)6-9/h3-4,6-8,15H,5H2,1-2H3.
What are the key properties of N-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide?
N-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide has a molecular weight of 342.21 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 113376804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).