4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline

C13H18BrFN2O2S — CID 106491880

IUPAC4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline
SMILESCC1CCC(C)N(S(=O)(=O)c2cc(Br)c(F)cc2N)C1
InChIInChI=1S/C13H18BrFN2O2S/c1-8-3-4-9(2)17(7-8)20(18,19)13-5-10(14)11(15)6-12(13)16/h5-6,8-9H,3-4,7,16H2,1-2H3
InChIKeyJONOPVWYQGKSIR-UHFFFAOYSA-N
MW365.27 g/mol
LogP2.98
Rot. Bonds2

About 4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline

4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline (PubChem CID 106491880) has the molecular formula C13H18BrFN2O2S and a molecular weight of 365.27 g/mol. Its IUPAC name is 4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline.

Molecular Properties

Compound Name4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline
PubChem CID106491880
Molecular FormulaC13H18BrFN2O2S
Molecular Weight365.27 g/mol
Exact Mass364.03
IUPAC Name4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline
SMILESCC1CCC(C)N(S(=O)(=O)c2cc(Br)c(F)cc2N)C1
InChIInChI=1S/C13H18BrFN2O2S/c1-8-3-4-9(2)17(7-8)20(18,19)13-5-10(14)11(15)6-12(13)16/h5-6,8-9H,3-4,7,16H2,1-2H3
InChIKeyJONOPVWYQGKSIR-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline?
The IUPAC name of 4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline (CID 106491880) is 4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline.
What is the SMILES notation for 4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline?
The canonical SMILES for 4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline is CC1CCC(C)N(S(=O)(=O)c2cc(Br)c(F)cc2N)C1.
What is the InChIKey of 4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline?
The InChIKey is JONOPVWYQGKSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2S/c1-8-3-4-9(2)17(7-8)20(18,19)13-5-10(14)11(15)6-12(13)16/h5-6,8-9H,3-4,7,16H2,1-2H3.
What are the key properties of 4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline?
4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline has a molecular weight of 365.27 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline is sourced from PubChem (CID 106491880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).