N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide

C13H11BrFNO2S — CID 114296663

IUPACN-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CBr)cc1)c1cccc(F)c1
InChIInChI=1S/C13H11BrFNO2S/c14-9-10-4-6-12(7-5-10)16-19(17,18)13-3-1-2-11(15)8-13/h1-8,16H,9H2
InChIKeyGWMKHZGTRIJIGR-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.52
Rot. Bonds4

About N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide

N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide (PubChem CID 114296663) has the molecular formula C13H11BrFNO2S and a molecular weight of 344.21 g/mol. Its IUPAC name is N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide
PubChem CID114296663
Molecular FormulaC13H11BrFNO2S
Molecular Weight344.21 g/mol
Exact Mass342.97
IUPAC NameN-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CBr)cc1)c1cccc(F)c1
InChIInChI=1S/C13H11BrFNO2S/c14-9-10-4-6-12(7-5-10)16-19(17,18)13-3-1-2-11(15)8-13/h1-8,16H,9H2
InChIKeyGWMKHZGTRIJIGR-UHFFFAOYSA-N
XLogP3.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
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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Related Compounds

N-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide
CID 114296385
N-[4-(bromomethyl)phenyl]-4-fluorobenzenesulfonamide
CID 18629013
N-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide
CID 114297989
N-[3-(aminomethyl)phenyl]-3-fluorobenzenesulfonamide
CID 16778006
N-(4-fluorophenyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106061658
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-fluorobenzenesulfonamide
CID 26967322
N-(4-ethylphenyl)-3-(4-fluorophenyl)benzenesulfonamide
CID 71211560
4-bromo-N-[4-(bromomethyl)phenyl]benzenesulfonamide
CID 113271541
4-(bromomethyl)-N-(4-bromophenyl)benzenesulfonamide
CID 65480206
4-(bromomethyl)-N-(3,4,5-trifluorophenyl)benzenesulfonamide
CID 65482623
N-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide
CID 160503977
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-fluorobenzenesulfonamide
CID 18283976

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide (CID 114296663) is N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide is O=S(=O)(Nc1ccc(CBr)cc1)c1cccc(F)c1.
What is the InChIKey of N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is GWMKHZGTRIJIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2S/c14-9-10-4-6-12(7-5-10)16-19(17,18)13-3-1-2-11(15)8-13/h1-8,16H,9H2.
What are the key properties of N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide?
N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 344.21 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 114296663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).