4-bromo-N-(2-chloro-4-methylpentyl)-2-fluorobenzenesulfonamide

C12H16BrClFNO2S — CID 107158256

IUPAC4-bromo-N-(2-chloro-4-methylpentyl)-2-fluorobenzenesulfonamide
SMILESCC(C)CC(Cl)CNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H16BrClFNO2S/c1-8(2)5-10(14)7-16-19(17,18)12-4-3-9(13)6-11(12)15/h3-4,6,8,10,16H,5,7H2,1-2H3
InChIKeyZQCGRBLUCOUTJT-UHFFFAOYSA-N
MW372.69 g/mol
LogP3.52
Rot. Bonds6

About 4-bromo-N-(2-chloro-4-methylpentyl)-2-fluorobenzenesulfonamide

4-bromo-N-(2-chloro-4-methylpentyl)-2-fluorobenzenesulfonamide (PubChem CID 107158256) has the molecular formula C12H16BrClFNO2S and a molecular weight of 372.69 g/mol. Its IUPAC name is 4-bromo-N-(2-chloro-4-methylpentyl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-chloro-4-methylpentyl)-2-fluorobenzenesulfonamide
PubChem CID107158256
Molecular FormulaC12H16BrClFNO2S
Molecular Weight372.69 g/mol
Exact Mass370.98
IUPAC Name4-bromo-N-(2-chloro-4-methylpentyl)-2-fluorobenzenesulfonamide
SMILESCC(C)CC(Cl)CNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H16BrClFNO2S/c1-8(2)5-10(14)7-16-19(17,18)12-4-3-9(13)6-11(12)15/h3-4,6,8,10,16H,5,7H2,1-2H3
InChIKeyZQCGRBLUCOUTJT-UHFFFAOYSA-N
XLogP3.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.69
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-chloro-4-methylpentyl)-2-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-chloro-4-methylpentyl)-2-fluorobenzenesulfonamide (CID 107158256) is 4-bromo-N-(2-chloro-4-methylpentyl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-chloro-4-methylpentyl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-chloro-4-methylpentyl)-2-fluorobenzenesulfonamide is CC(C)CC(Cl)CNS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-(2-chloro-4-methylpentyl)-2-fluorobenzenesulfonamide?
The InChIKey is ZQCGRBLUCOUTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClFNO2S/c1-8(2)5-10(14)7-16-19(17,18)12-4-3-9(13)6-11(12)15/h3-4,6,8,10,16H,5,7H2,1-2H3.
What are the key properties of 4-bromo-N-(2-chloro-4-methylpentyl)-2-fluorobenzenesulfonamide?
4-bromo-N-(2-chloro-4-methylpentyl)-2-fluorobenzenesulfonamide has a molecular weight of 372.69 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-chloro-4-methylpentyl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 107158256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).