2-bromo-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluoroaniline

C13H18BrFN2O2S — CID 104966938

IUPAC2-bromo-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluoroaniline
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C13H18BrFN2O2S/c1-8-4-3-5-9(2)17(8)20(18,19)13-7-12(16)10(14)6-11(13)15/h6-9H,3-5,16H2,1-2H3/t8-,9+
InChIKeyATJRSFHEWQBTSF-DTORHVGOSA-N
MW365.27 g/mol
LogP3.12
Rot. Bonds2

About 2-bromo-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluoroaniline

2-bromo-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluoroaniline (PubChem CID 104966938) has the molecular formula C13H18BrFN2O2S and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-bromo-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluoroaniline
PubChem CID104966938
Molecular FormulaC13H18BrFN2O2S
Molecular Weight365.27 g/mol
Exact Mass364.03
IUPAC Name2-bromo-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluoroaniline
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C13H18BrFN2O2S/c1-8-4-3-5-9(2)17(8)20(18,19)13-7-12(16)10(14)6-11(13)15/h6-9H,3-5,16H2,1-2H3/t8-,9+
InChIKeyATJRSFHEWQBTSF-DTORHVGOSA-N
XLogP3.12
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-bromo-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluoroaniline?
The IUPAC name of 2-bromo-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluoroaniline (CID 104966938) is 2-bromo-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluoroaniline.
What is the SMILES notation for 2-bromo-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluoroaniline?
The canonical SMILES for 2-bromo-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluoroaniline is C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc(N)c(Br)cc1F.
What is the InChIKey of 2-bromo-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluoroaniline?
The InChIKey is ATJRSFHEWQBTSF-DTORHVGOSA-N. The full InChI is InChI=1S/C13H18BrFN2O2S/c1-8-4-3-5-9(2)17(8)20(18,19)13-7-12(16)10(14)6-11(13)15/h6-9H,3-5,16H2,1-2H3/t8-,9+.
What are the key properties of 2-bromo-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluoroaniline?
2-bromo-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluoroaniline has a molecular weight of 365.27 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluoroaniline is sourced from PubChem (CID 104966938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).