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

C13H19FN2O2S — CID 29300502

IUPAC5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-fluoroaniline
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H19FN2O2S/c1-9-4-3-5-10(2)16(9)19(17,18)11-6-7-12(14)13(15)8-11/h6-10H,3-5,15H2,1-2H3/t9-,10+
InChIKeyDAVLSXMGKJDNKR-AOOOYVTPSA-N
MW286.37 g/mol
LogP2.36
Rot. Bonds2

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

5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-fluoroaniline (PubChem CID 29300502) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-fluoroaniline.

Molecular Properties

Compound Name5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-fluoroaniline
PubChem CID29300502
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Name5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-fluoroaniline
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H19FN2O2S/c1-9-4-3-5-10(2)16(9)19(17,18)11-6-7-12(14)13(15)8-11/h6-10H,3-5,15H2,1-2H3/t9-,10+
InChIKeyDAVLSXMGKJDNKR-AOOOYVTPSA-N
XLogP2.36
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.36
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 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-fluoroaniline?
The IUPAC name of 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-fluoroaniline (CID 29300502) is 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-fluoroaniline.
What is the SMILES notation for 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-fluoroaniline?
The canonical SMILES for 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-fluoroaniline is C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-fluoroaniline?
The InChIKey is DAVLSXMGKJDNKR-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-9-4-3-5-10(2)16(9)19(17,18)11-6-7-12(14)13(15)8-11/h6-10H,3-5,15H2,1-2H3/t9-,10+.
What are the key properties of 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-fluoroaniline?
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-fluoroaniline has a molecular weight of 286.37 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-fluoroaniline is sourced from PubChem (CID 29300502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).