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

C14H13BrFNO2S — CID 114297989

IUPACN-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1cccc(CBr)c1)c1cccc(F)c1
InChIInChI=1S/C14H13BrFNO2S/c15-9-11-3-1-4-12(7-11)10-17-20(18,19)14-6-2-5-13(16)8-14/h1-8,17H,9-10H2
InChIKeyLFNNMLALTJPWAI-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.20
Rot. Bonds5

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

N-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide (PubChem CID 114297989) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is N-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide
PubChem CID114297989
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC NameN-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1cccc(CBr)c1)c1cccc(F)c1
InChIInChI=1S/C14H13BrFNO2S/c15-9-11-3-1-4-12(7-11)10-17-20(18,19)14-6-2-5-13(16)8-14/h1-8,17H,9-10H2
InChIKeyLFNNMLALTJPWAI-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

3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
N-[[3-(bromomethyl)phenyl]methyl]-4-fluorobenzenesulfonamide
CID 114297971
N-[(3,5-dichlorophenyl)methyl]-3-fluorobenzenesulfonamide
CID 3858076
3-fluoro-N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 30170522
N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide
CID 114296663
3-fluoro-N-[2-(3-fluorophenyl)ethyl]benzenesulfonamide
CID 18097170
4-bromo-N-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 98000551
1-amino-N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]cyclopropane-1-carboxamide
CID 119731455
N-[(3-fluorophenyl)methyl]-4-(methylamino)benzenesulfonamide
CID 43332122
3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 28970051
3-amino-4-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 43258739
N-[[3-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide
CID 103308357

Frequently Asked Questions

What is the IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide (CID 114297989) is N-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide is O=S(=O)(NCc1cccc(CBr)c1)c1cccc(F)c1.
What is the InChIKey of N-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide?
The InChIKey is LFNNMLALTJPWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c15-9-11-3-1-4-12(7-11)10-17-20(18,19)14-6-2-5-13(16)8-14/h1-8,17H,9-10H2.
What are the key properties of N-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide?
N-[[3-(bromomethyl)phenyl]methyl]-3-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]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 114297989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).