2-bromo-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide

C13H18BrFN2O2S — CID 60824212

IUPAC2-bromo-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide
SMILESCCN(C1CCNCC1)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFN2O2S/c1-2-17(11-5-7-16-8-6-11)20(18,19)13-4-3-10(15)9-12(13)14/h3-4,9,11,16H,2,5-8H2,1H3
InChIKeyJIRXEGGAOCQSNK-UHFFFAOYSA-N
MW365.27 g/mol
LogP2.35
Rot. Bonds4

About 2-bromo-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide

2-bromo-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 60824212) has the molecular formula C13H18BrFN2O2S and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-bromo-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide
PubChem CID60824212
Molecular FormulaC13H18BrFN2O2S
Molecular Weight365.27 g/mol
Exact Mass364.03
IUPAC Name2-bromo-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide
SMILESCCN(C1CCNCC1)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFN2O2S/c1-2-17(11-5-7-16-8-6-11)20(18,19)13-4-3-10(15)9-12(13)14/h3-4,9,11,16H,2,5-8H2,1H3
InChIKeyJIRXEGGAOCQSNK-UHFFFAOYSA-N
XLogP2.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide (CID 60824212) is 2-bromo-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide is CCN(C1CCNCC1)S(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is JIRXEGGAOCQSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2S/c1-2-17(11-5-7-16-8-6-11)20(18,19)13-4-3-10(15)9-12(13)14/h3-4,9,11,16H,2,5-8H2,1H3.
What are the key properties of 2-bromo-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide?
2-bromo-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 365.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 60824212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).