4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-2-fluorobenzenesulfonamide

C13H18BrClFNO2S — CID 106356559

IUPAC4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-2-fluorobenzenesulfonamide
SMILESCC(C)(C)C(CCCl)NS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H18BrClFNO2S/c1-13(2,3)12(6-7-15)17-20(18,19)11-5-4-9(14)8-10(11)16/h4-5,8,12,17H,6-7H2,1-3H3
InChIKeyNGYRNKGWHQKIFV-UHFFFAOYSA-N
MW386.71 g/mol
LogP3.91
Rot. Bonds5

About 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-2-fluorobenzenesulfonamide

4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-2-fluorobenzenesulfonamide (PubChem CID 106356559) has the molecular formula C13H18BrClFNO2S and a molecular weight of 386.71 g/mol. Its IUPAC name is 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-2-fluorobenzenesulfonamide
PubChem CID106356559
Molecular FormulaC13H18BrClFNO2S
Molecular Weight386.71 g/mol
Exact Mass384.99
IUPAC Name4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-2-fluorobenzenesulfonamide
SMILESCC(C)(C)C(CCCl)NS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H18BrClFNO2S/c1-13(2,3)12(6-7-15)17-20(18,19)11-5-4-9(14)8-10(11)16/h4-5,8,12,17H,6-7H2,1-3H3
InChIKeyNGYRNKGWHQKIFV-UHFFFAOYSA-N
XLogP3.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.71
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-2-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-2-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-2-fluorobenzenesulfonamide (CID 106356559) is 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-2-fluorobenzenesulfonamide is CC(C)(C)C(CCCl)NS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-2-fluorobenzenesulfonamide?
The InChIKey is NGYRNKGWHQKIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFNO2S/c1-13(2,3)12(6-7-15)17-20(18,19)11-5-4-9(14)8-10(11)16/h4-5,8,12,17H,6-7H2,1-3H3.
What are the key properties of 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-2-fluorobenzenesulfonamide?
4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-2-fluorobenzenesulfonamide has a molecular weight of 386.71 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 106356559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).