5-bromo-2-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide

C13H12BrFN2O2S — CID 1291234

IUPAC5-bromo-2-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCc1ccncc1)c1cc(Br)ccc1F
InChIInChI=1S/C13H12BrFN2O2S/c14-11-1-2-12(15)13(9-11)20(18,19)17-8-5-10-3-6-16-7-4-10/h1-4,6-7,9,17H,5,8H2
InChIKeyITNVNHHHPICJGA-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.50
Rot. Bonds5

About 5-bromo-2-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide

5-bromo-2-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide (PubChem CID 1291234) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
PubChem CID1291234
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC Name5-bromo-2-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCc1ccncc1)c1cc(Br)ccc1F
InChIInChI=1S/C13H12BrFN2O2S/c14-11-1-2-12(15)13(9-11)20(18,19)17-8-5-10-3-6-16-7-4-10/h1-4,6-7,9,17H,5,8H2
InChIKeyITNVNHHHPICJGA-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide (CID 1291234) is 5-bromo-2-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide is O=S(=O)(NCCc1ccncc1)c1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
The InChIKey is ITNVNHHHPICJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c14-11-1-2-12(15)13(9-11)20(18,19)17-8-5-10-3-6-16-7-4-10/h1-4,6-7,9,17H,5,8H2.
What are the key properties of 5-bromo-2-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
5-bromo-2-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide has a molecular weight of 359.22 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 1291234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).