4-(bromomethyl)-N-tert-butyl-3-fluorobenzenesulfonamide

C11H15BrFNO2S — CID 142614383

IUPAC4-(bromomethyl)-N-tert-butyl-3-fluorobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(CBr)c(F)c1
InChIInChI=1S/C11H15BrFNO2S/c1-11(2,3)14-17(15,16)9-5-4-8(7-12)10(13)6-9/h4-6,14H,7H2,1-3H3
InChIKeyJJVNFJVEKVQYRR-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.80
Rot. Bonds3

About 4-(bromomethyl)-N-tert-butyl-3-fluorobenzenesulfonamide

4-(bromomethyl)-N-tert-butyl-3-fluorobenzenesulfonamide (PubChem CID 142614383) has the molecular formula C11H15BrFNO2S and a molecular weight of 324.22 g/mol. Its IUPAC name is 4-(bromomethyl)-N-tert-butyl-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-tert-butyl-3-fluorobenzenesulfonamide
PubChem CID142614383
Molecular FormulaC11H15BrFNO2S
Molecular Weight324.22 g/mol
Exact Mass323.00
IUPAC Name4-(bromomethyl)-N-tert-butyl-3-fluorobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(CBr)c(F)c1
InChIInChI=1S/C11H15BrFNO2S/c1-11(2,3)14-17(15,16)9-5-4-8(7-12)10(13)6-9/h4-6,14H,7H2,1-3H3
InChIKeyJJVNFJVEKVQYRR-UHFFFAOYSA-N
XLogP2.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.80
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

3-Fluoro-4-methylbenzenesulfonamide
CID 2064138
N-(tert-Butyl)-p-toluenesulfonamide
CID 246472
2-Fluoro-N,4-dimethylbenzene-1-sulfonamide
CID 14924405
4-(Bromomethyl)-N,N-dimethylbenzenesulfonamide
CID 11044082
2-Fluoro-4-methylbenzene-1-sulfonamide
CID 19364451
4-(2-bromoethyl)-N,N-dimethylbenzene-1-sulfonamide
CID 23112064
N-(2-amino-2-methylpropyl)-2,5-difluoro-4-methylbenzenesulfonamide
CID 75431036
N-(1-amino-2-methylpropan-2-yl)-2-fluoro-4-methylbenzenesulfonamide
CID 75431090
N-(2-amino-2-methylpropyl)-2-fluoro-4-methylbenzenesulfonamide
CID 84591348
N-(2-Fluoroethyl)-4-methylbenzenesulfonamide
CID 10910975
N-tert-Butyl-N-fluoro-4-methylbenzene-1-sulfonamide
CID 13222557
alpha-trifluoromethyl-N-tosylamine
CID 132472030

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-tert-butyl-3-fluorobenzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-tert-butyl-3-fluorobenzenesulfonamide (CID 142614383) is 4-(bromomethyl)-N-tert-butyl-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-tert-butyl-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-tert-butyl-3-fluorobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(CBr)c(F)c1.
What is the InChIKey of 4-(bromomethyl)-N-tert-butyl-3-fluorobenzenesulfonamide?
The InChIKey is JJVNFJVEKVQYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNO2S/c1-11(2,3)14-17(15,16)9-5-4-8(7-12)10(13)6-9/h4-6,14H,7H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N-tert-butyl-3-fluorobenzenesulfonamide?
4-(bromomethyl)-N-tert-butyl-3-fluorobenzenesulfonamide has a molecular weight of 324.22 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-tert-butyl-3-fluorobenzenesulfonamide is sourced from PubChem (CID 142614383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).