N-(3-bromo-4-methoxybutyl)-3,4-difluorobenzenesulfonamide

C11H14BrF2NO3S — CID 114163474

IUPACN-(3-bromo-4-methoxybutyl)-3,4-difluorobenzenesulfonamide
SMILESCOCC(Br)CCNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H14BrF2NO3S/c1-18-7-8(12)4-5-15-19(16,17)9-2-3-10(13)11(14)6-9/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyHTINPZCHGBSKMB-UHFFFAOYSA-N
MW358.20 g/mol
LogP2.04
Rot. Bonds7

About N-(3-bromo-4-methoxybutyl)-3,4-difluorobenzenesulfonamide

N-(3-bromo-4-methoxybutyl)-3,4-difluorobenzenesulfonamide (PubChem CID 114163474) has the molecular formula C11H14BrF2NO3S and a molecular weight of 358.20 g/mol. Its IUPAC name is N-(3-bromo-4-methoxybutyl)-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxybutyl)-3,4-difluorobenzenesulfonamide
PubChem CID114163474
Molecular FormulaC11H14BrF2NO3S
Molecular Weight358.20 g/mol
Exact Mass356.98
IUPAC NameN-(3-bromo-4-methoxybutyl)-3,4-difluorobenzenesulfonamide
SMILESCOCC(Br)CCNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H14BrF2NO3S/c1-18-7-8(12)4-5-15-19(16,17)9-2-3-10(13)11(14)6-9/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyHTINPZCHGBSKMB-UHFFFAOYSA-N
XLogP2.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-diphenylpropyl)-3,4-difluorobenzenesulfonamide
CID 3464514
3-fluoro-N-(3-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 64912268
2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide
CID 106245635
N-[2-(ethylamino)ethyl]-3,4-difluorobenzenesulfonamide
CID 62664046
3,4-difluoro-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663879
N-[2-(ethylamino)ethyl]-3,4-difluorobenzenesulfonamide;hydrochloride
CID 119973477
N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide
CID 119972812
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 8954623
3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039010
4-amino-3-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide
CID 82844183
N-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]acetamide
CID 26942986
N-(2-ethylsulfanylethyl)-3,4-difluorobenzenesulfonamide
CID 5100609

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxybutyl)-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-(3-bromo-4-methoxybutyl)-3,4-difluorobenzenesulfonamide (CID 114163474) is N-(3-bromo-4-methoxybutyl)-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-(3-bromo-4-methoxybutyl)-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-(3-bromo-4-methoxybutyl)-3,4-difluorobenzenesulfonamide is COCC(Br)CCNS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(3-bromo-4-methoxybutyl)-3,4-difluorobenzenesulfonamide?
The InChIKey is HTINPZCHGBSKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2NO3S/c1-18-7-8(12)4-5-15-19(16,17)9-2-3-10(13)11(14)6-9/h2-3,6,8,15H,4-5,7H2,1H3.
What are the key properties of N-(3-bromo-4-methoxybutyl)-3,4-difluorobenzenesulfonamide?
N-(3-bromo-4-methoxybutyl)-3,4-difluorobenzenesulfonamide has a molecular weight of 358.20 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxybutyl)-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 114163474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).