4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide

C12H16BrFN2O2S — CID 116527878

IUPAC4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCCN(C1CCNC1)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H16BrFN2O2S/c1-2-16(10-5-6-15-8-10)19(17,18)12-4-3-9(13)7-11(12)14/h3-4,7,10,15H,2,5-6,8H2,1H3
InChIKeyJLODZCIYQDUIKQ-UHFFFAOYSA-N
MW351.24 g/mol
LogP1.96
Rot. Bonds4

About 4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide

4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide (PubChem CID 116527878) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide
PubChem CID116527878
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC Name4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCCN(C1CCNC1)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H16BrFN2O2S/c1-2-16(10-5-6-15-8-10)19(17,18)12-4-3-9(13)7-11(12)14/h3-4,7,10,15H,2,5-6,8H2,1H3
InChIKeyJLODZCIYQDUIKQ-UHFFFAOYSA-N
XLogP1.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119976636
5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976635
4-chloro-N-ethyl-2-fluoro-N-piperidin-3-ylbenzenesulfonamide
CID 63636247
2-chloro-N-ethyl-4-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63299481
2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63301061
4-chloro-N-ethyl-2-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63299791
N-ethyl-4-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 60806159
N-ethyl-4-fluoro-2-methyl-N-piperidin-3-ylbenzenesulfonamide
CID 60805705
5-bromo-2-methoxy-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63301153
N-ethyl-2,5-difluoro-N-piperidin-4-ylbenzenesulfonamide
CID 60806262
2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976534
4-chloro-N-ethyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63299171

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide (CID 116527878) is 4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide is CCN(C1CCNC1)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide?
The InChIKey is JLODZCIYQDUIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c1-2-16(10-5-6-15-8-10)19(17,18)12-4-3-9(13)7-11(12)14/h3-4,7,10,15H,2,5-6,8H2,1H3.
What are the key properties of 4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide?
4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide has a molecular weight of 351.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide is sourced from PubChem (CID 116527878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).