N-[[4-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide

C13H12BrFN2O2S — CID 107233950

IUPACN-[[4-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide
SMILESO=S(=O)(NCc1ccc(CBr)cc1)c1ncccc1F
InChIInChI=1S/C13H12BrFN2O2S/c14-8-10-3-5-11(6-4-10)9-17-20(18,19)13-12(15)2-1-7-16-13/h1-7,17H,8-9H2
InChIKeyQXIJIQGDBGADJM-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.59
Rot. Bonds5

About N-[[4-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide

N-[[4-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide (PubChem CID 107233950) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is N-[[4-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide
PubChem CID107233950
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC NameN-[[4-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide
SMILESO=S(=O)(NCc1ccc(CBr)cc1)c1ncccc1F
InChIInChI=1S/C13H12BrFN2O2S/c14-8-10-3-5-11(6-4-10)9-17-20(18,19)13-12(15)2-1-7-16-13/h1-7,17H,8-9H2
InChIKeyQXIJIQGDBGADJM-UHFFFAOYSA-N
XLogP2.59
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide
CID 103308357
N-benzyl-3-fluoropyridine-2-sulfonamide
CID 103299072
3-fluoro-N-[(4-methylphenyl)methyl]pyridine-2-sulfonamide
CID 103299052
3-fluoro-N-[(2-hydroxyphenyl)methyl]pyridine-2-sulfonamide
CID 103300513
N-(2-amino-2-methylpropyl)-3-fluoropyridine-2-sulfonamide
CID 103302638
N-(2-chloropropyl)-3-fluoropyridine-2-sulfonamide
CID 103308189
N-(2-bromobutyl)-3-fluoropyridine-2-sulfonamide
CID 103308428
N-(1-bromo-2-methylpropan-2-yl)-3-fluoropyridine-2-sulfonamide
CID 103308364
4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 57017783
N-(2-ethoxyethyl)-3-fluoropyridine-2-sulfonamide
CID 103299268
N-[2-(dimethylsulfamoyl)ethyl]-3-fluoropyridine-2-sulfonamide
CID 114175143
N-(4-bromopentan-2-yl)-3-fluoropyridine-2-sulfonamide
CID 103308397

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide?
The IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide (CID 107233950) is N-[[4-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide.
What is the SMILES notation for N-[[4-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide?
The canonical SMILES for N-[[4-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide is O=S(=O)(NCc1ccc(CBr)cc1)c1ncccc1F.
What is the InChIKey of N-[[4-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide?
The InChIKey is QXIJIQGDBGADJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c14-8-10-3-5-11(6-4-10)9-17-20(18,19)13-12(15)2-1-7-16-13/h1-7,17H,8-9H2.
What are the key properties of N-[[4-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide?
N-[[4-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide has a molecular weight of 359.22 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(bromomethyl)phenyl]methyl]-3-fluoropyridine-2-sulfonamide is sourced from PubChem (CID 107233950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).