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

C14H13BrFNO2S — CID 114297971

IUPACN-[[3-(bromomethyl)phenyl]methyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1cccc(CBr)c1)c1ccc(F)cc1
InChIInChI=1S/C14H13BrFNO2S/c15-9-11-2-1-3-12(8-11)10-17-20(18,19)14-6-4-13(16)5-7-14/h1-8,17H,9-10H2
InChIKeyMRAUHRBZIBHTFZ-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.20
Rot. Bonds5

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

N-[[3-(bromomethyl)phenyl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 114297971) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is N-[[3-(bromomethyl)phenyl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(bromomethyl)phenyl]methyl]-4-fluorobenzenesulfonamide
PubChem CID114297971
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC NameN-[[3-(bromomethyl)phenyl]methyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1cccc(CBr)c1)c1ccc(F)cc1
InChIInChI=1S/C14H13BrFNO2S/c15-9-11-2-1-3-12(8-11)10-17-20(18,19)14-6-4-13(16)5-7-14/h1-8,17H,9-10H2
InChIKeyMRAUHRBZIBHTFZ-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]-3-fluorobenzenesulfonamide
CID 114297989
4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 57017783
N-benzyl-4-fluorobenzenesulfonamide
CID 835474
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
N-[(3-fluorophenyl)methyl]-4-(methylamino)benzenesulfonamide
CID 43332122
N-[[3-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide
CID 103308357
4-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 43662811
4-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 90990660
N-[(4-aminophenyl)methyl]-4-fluorobenzenesulfonamide
CID 39380215
N-[[3-(aminomethyl)phenyl]methyl]benzenesulfonamide
CID 43589421
N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 65032501
N-[[3-(bromomethyl)phenyl]methyl]-5-methylthiophene-2-sulfonamide
CID 113271866

Frequently Asked Questions

What is the IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-4-fluorobenzenesulfonamide (CID 114297971) is N-[[3-(bromomethyl)phenyl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[3-(bromomethyl)phenyl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[[3-(bromomethyl)phenyl]methyl]-4-fluorobenzenesulfonamide is O=S(=O)(NCc1cccc(CBr)c1)c1ccc(F)cc1.
What is the InChIKey of N-[[3-(bromomethyl)phenyl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is MRAUHRBZIBHTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c15-9-11-2-1-3-12(8-11)10-17-20(18,19)14-6-4-13(16)5-7-14/h1-8,17H,9-10H2.
What are the key properties of N-[[3-(bromomethyl)phenyl]methyl]-4-fluorobenzenesulfonamide?
N-[[3-(bromomethyl)phenyl]methyl]-4-fluorobenzenesulfonamide 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 N-[[3-(bromomethyl)phenyl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 114297971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).