2-[4-(bromomethyl)phenyl]-N-tert-butyl-6-fluorobenzenesulfonamide

C17H19BrFNO2S — CID 57086267

IUPAC2-[4-(bromomethyl)phenyl]-N-tert-butyl-6-fluorobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1c(F)cccc1-c1ccc(CBr)cc1
InChIInChI=1S/C17H19BrFNO2S/c1-17(2,3)20-23(21,22)16-14(5-4-6-15(16)19)13-9-7-12(11-18)8-10-13/h4-10,20H,11H2,1-3H3
InChIKeyDHGDABZCKFIAPW-UHFFFAOYSA-N
MW400.31 g/mol
LogP4.46
Rot. Bonds4

About 2-[4-(bromomethyl)phenyl]-N-tert-butyl-6-fluorobenzenesulfonamide

2-[4-(bromomethyl)phenyl]-N-tert-butyl-6-fluorobenzenesulfonamide (PubChem CID 57086267) has the molecular formula C17H19BrFNO2S and a molecular weight of 400.31 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]-N-tert-butyl-6-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]-N-tert-butyl-6-fluorobenzenesulfonamide
PubChem CID57086267
Molecular FormulaC17H19BrFNO2S
Molecular Weight400.31 g/mol
Exact Mass399.03
IUPAC Name2-[4-(bromomethyl)phenyl]-N-tert-butyl-6-fluorobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1c(F)cccc1-c1ccc(CBr)cc1
InChIInChI=1S/C17H19BrFNO2S/c1-17(2,3)20-23(21,22)16-14(5-4-6-15(16)19)13-9-7-12(11-18)8-10-13/h4-10,20H,11H2,1-3H3
InChIKeyDHGDABZCKFIAPW-UHFFFAOYSA-N
XLogP4.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(bromomethyl)phenyl]-N-tert-butyl-6-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 2-[4-(bromomethyl)phenyl]-N-tert-butyl-6-fluorobenzenesulfonamide?
The IUPAC name of 2-[4-(bromomethyl)phenyl]-N-tert-butyl-6-fluorobenzenesulfonamide (CID 57086267) is 2-[4-(bromomethyl)phenyl]-N-tert-butyl-6-fluorobenzenesulfonamide.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]-N-tert-butyl-6-fluorobenzenesulfonamide?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]-N-tert-butyl-6-fluorobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1c(F)cccc1-c1ccc(CBr)cc1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]-N-tert-butyl-6-fluorobenzenesulfonamide?
The InChIKey is DHGDABZCKFIAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO2S/c1-17(2,3)20-23(21,22)16-14(5-4-6-15(16)19)13-9-7-12(11-18)8-10-13/h4-10,20H,11H2,1-3H3.
What are the key properties of 2-[4-(bromomethyl)phenyl]-N-tert-butyl-6-fluorobenzenesulfonamide?
2-[4-(bromomethyl)phenyl]-N-tert-butyl-6-fluorobenzenesulfonamide has a molecular weight of 400.31 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]-N-tert-butyl-6-fluorobenzenesulfonamide is sourced from PubChem (CID 57086267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).