3-bromo-2-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide

C12H16BrFN2O2S — CID 168941028

IUPAC3-bromo-2-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCC2)c(Br)c1F
InChIInChI=1S/C12H16BrFN2O2S/c1-15(2)19(17,18)10-6-5-9(11(13)12(10)14)16-7-3-4-8-16/h5-6H,3-4,7-8H2,1-2H3
InChIKeyKAMLWCJGXSQYMK-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.44
Rot. Bonds3

About 3-bromo-2-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide

3-bromo-2-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide (PubChem CID 168941028) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 3-bromo-2-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-2-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
PubChem CID168941028
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC Name3-bromo-2-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCC2)c(Br)c1F
InChIInChI=1S/C12H16BrFN2O2S/c1-15(2)19(17,18)10-6-5-9(11(13)12(10)14)16-7-3-4-8-16/h5-6H,3-4,7-8H2,1-2H3
InChIKeyKAMLWCJGXSQYMK-UHFFFAOYSA-N
XLogP2.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The IUPAC name of 3-bromo-2-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide (CID 168941028) is 3-bromo-2-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-2-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The canonical SMILES for 3-bromo-2-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(Br)c1F.
What is the InChIKey of 3-bromo-2-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The InChIKey is KAMLWCJGXSQYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c1-15(2)19(17,18)10-6-5-9(11(13)12(10)14)16-7-3-4-8-16/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 3-bromo-2-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
3-bromo-2-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide has a molecular weight of 351.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 168941028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).