4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide

C14H13BrFNO2S — CID 57017783

IUPAC4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(F)cc1)c1ccc(CBr)cc1
InChIInChI=1S/C14H13BrFNO2S/c15-9-11-3-7-14(8-4-11)20(18,19)17-10-12-1-5-13(16)6-2-12/h1-8,17H,9-10H2
InChIKeyRIFKJMPZEUWGON-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.20
Rot. Bonds5

About 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide

4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 57017783) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
PubChem CID57017783
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC Name4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(F)cc1)c1ccc(CBr)cc1
InChIInChI=1S/C14H13BrFNO2S/c15-9-11-3-7-14(8-4-11)20(18,19)17-10-12-1-5-13(16)6-2-12/h1-8,17H,9-10H2
InChIKeyRIFKJMPZEUWGON-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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-[[3-(bromomethyl)phenyl]methyl]-4-fluorobenzenesulfonamide
CID 114297971
4-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 90990660
4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106900636
N-[(4-aminophenyl)methyl]-4-fluorobenzenesulfonamide
CID 39380215
N-benzyl-4-fluorobenzenesulfonamide
CID 835474
N-[(4-fluorophenyl)methyl]-4-hydrazinylbenzenesulfonamide
CID 43455024
4-(ethylaminomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 28715741
N-[4-(bromomethyl)phenyl]-4-fluorobenzenesulfonamide
CID 18629013
3,4-dichloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 5183211
3-amino-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 115328602
4-(bromomethyl)-N-(2-fluoroethyl)benzenesulfonamide
CID 88616743
6-(aminomethyl)-N-[(4-fluorophenyl)methyl]pyridine-3-sulfonamide
CID 114613015

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide (CID 57017783) is 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide is O=S(=O)(NCc1ccc(F)cc1)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is RIFKJMPZEUWGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c15-9-11-3-7-14(8-4-11)20(18,19)17-10-12-1-5-13(16)6-2-12/h1-8,17H,9-10H2.
What are the key properties of 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 358.23 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 57017783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).