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

C12H16BrFN2O2S — CID 60823898

IUPAC2-bromo-4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
SMILESCN(C1CCNCC1)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H16BrFN2O2S/c1-16(10-4-6-15-7-5-10)19(17,18)12-3-2-9(14)8-11(12)13/h2-3,8,10,15H,4-7H2,1H3
InChIKeyIMSUCHDWFRZQOG-UHFFFAOYSA-N
MW351.24 g/mol
LogP1.96
Rot. Bonds3

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

2-bromo-4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 60823898) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
PubChem CID60823898
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC Name2-bromo-4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
SMILESCN(C1CCNCC1)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H16BrFN2O2S/c1-16(10-4-6-15-7-5-10)19(17,18)12-3-2-9(14)8-11(12)13/h2-3,8,10,15H,4-7H2,1H3
InChIKeyIMSUCHDWFRZQOG-UHFFFAOYSA-N
XLogP1.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide (CID 60823898) is 2-bromo-4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide is CN(C1CCNCC1)S(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is IMSUCHDWFRZQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c1-16(10-4-6-15-7-5-10)19(17,18)12-3-2-9(14)8-11(12)13/h2-3,8,10,15H,4-7H2,1H3.
What are the key properties of 2-bromo-4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide?
2-bromo-4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 351.24 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 60823898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).