N-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide

C14H13BrFNO2S — CID 114296385

IUPACN-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCBr)cc1)c1cccc(F)c1
InChIInChI=1S/C14H13BrFNO2S/c15-9-8-11-4-6-13(7-5-11)17-20(18,19)14-3-1-2-12(16)10-14/h1-7,10,17H,8-9H2
InChIKeyAEBHVOSPKWAPJS-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.56
Rot. Bonds5

About N-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide

N-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide (PubChem CID 114296385) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is N-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide
PubChem CID114296385
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC NameN-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCBr)cc1)c1cccc(F)c1
InChIInChI=1S/C14H13BrFNO2S/c15-9-8-11-4-6-13(7-5-11)17-20(18,19)14-3-1-2-12(16)10-14/h1-7,10,17H,8-9H2
InChIKeyAEBHVOSPKWAPJS-UHFFFAOYSA-N
XLogP3.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.56
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-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide
CID 114296663
N-[4-(2-bromoethyl)phenyl]-5-fluoropyridine-3-sulfonamide
CID 114296376
N-[4-(2-bromoethyl)phenyl]-2,4-difluorobenzenesulfonamide
CID 114296387
N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide
CID 114296416
N-[3-(aminomethyl)phenyl]-3-fluorobenzenesulfonamide
CID 16778006
4-(2-bromoethyl)-N-(2,6-difluorophenyl)benzenesulfonamide
CID 110316664
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
N-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide
CID 160503977
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-fluorobenzenesulfonamide
CID 18283976
N-[4-(bromomethyl)phenyl]-4-fluorobenzenesulfonamide
CID 18629013

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide (CID 114296385) is N-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide is O=S(=O)(Nc1ccc(CCBr)cc1)c1cccc(F)c1.
What is the InChIKey of N-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is AEBHVOSPKWAPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c15-9-8-11-4-6-13(7-5-11)17-20(18,19)14-3-1-2-12(16)10-14/h1-7,10,17H,8-9H2.
What are the key properties of N-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide?
N-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 358.23 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 114296385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).