4-bromo-N-(2-bromo-3-ethylpentyl)-2-fluorobenzenesulfonamide

C13H18Br2FNO2S — CID 106288659

IUPAC4-bromo-N-(2-bromo-3-ethylpentyl)-2-fluorobenzenesulfonamide
SMILESCCC(CC)C(Br)CNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H18Br2FNO2S/c1-3-9(4-2)11(15)8-17-20(18,19)13-6-5-10(14)7-12(13)16/h5-7,9,11,17H,3-4,8H2,1-2H3
InChIKeyOUNMIXPOEXMAFO-UHFFFAOYSA-N
MW431.17 g/mol
LogP4.07
Rot. Bonds7

About 4-bromo-N-(2-bromo-3-ethylpentyl)-2-fluorobenzenesulfonamide

4-bromo-N-(2-bromo-3-ethylpentyl)-2-fluorobenzenesulfonamide (PubChem CID 106288659) has the molecular formula C13H18Br2FNO2S and a molecular weight of 431.17 g/mol. Its IUPAC name is 4-bromo-N-(2-bromo-3-ethylpentyl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-bromo-3-ethylpentyl)-2-fluorobenzenesulfonamide
PubChem CID106288659
Molecular FormulaC13H18Br2FNO2S
Molecular Weight431.17 g/mol
Exact Mass428.94
IUPAC Name4-bromo-N-(2-bromo-3-ethylpentyl)-2-fluorobenzenesulfonamide
SMILESCCC(CC)C(Br)CNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H18Br2FNO2S/c1-3-9(4-2)11(15)8-17-20(18,19)13-6-5-10(14)7-12(13)16/h5-7,9,11,17H,3-4,8H2,1-2H3
InChIKeyOUNMIXPOEXMAFO-UHFFFAOYSA-N
XLogP4.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.17
LogP ≤ 54.07
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

4-bromo-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide
CID 116528761
4-bromo-N-ethyl-2-fluorobenzenesulfonamide
CID 116527445
4-bromo-2-fluoro-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102907724
4-bromo-N-(2-chloropentyl)-2-fluorobenzenesulfonamide
CID 116530073
4-bromo-2-fluoro-N-propylbenzenesulfonamide
CID 116527446
4-bromo-2-fluoro-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 116527730
methyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
CID 103493671
4-bromo-N-[(2R)-butan-2-yl]-2-fluorobenzenesulfonamide
CID 95246466
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzenesulfonamide
CID 86796943
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527470
4-bromo-2-fluoro-N-(2-piperidin-1-ylpropyl)benzenesulfonamide
CID 116528435
4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116528194

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-bromo-3-ethylpentyl)-2-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-bromo-3-ethylpentyl)-2-fluorobenzenesulfonamide (CID 106288659) is 4-bromo-N-(2-bromo-3-ethylpentyl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-bromo-3-ethylpentyl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-bromo-3-ethylpentyl)-2-fluorobenzenesulfonamide is CCC(CC)C(Br)CNS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-(2-bromo-3-ethylpentyl)-2-fluorobenzenesulfonamide?
The InChIKey is OUNMIXPOEXMAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2FNO2S/c1-3-9(4-2)11(15)8-17-20(18,19)13-6-5-10(14)7-12(13)16/h5-7,9,11,17H,3-4,8H2,1-2H3.
What are the key properties of 4-bromo-N-(2-bromo-3-ethylpentyl)-2-fluorobenzenesulfonamide?
4-bromo-N-(2-bromo-3-ethylpentyl)-2-fluorobenzenesulfonamide has a molecular weight of 431.17 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-bromo-3-ethylpentyl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 106288659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).