3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoroaniline

C13H19FN2O2S — CID 43266276

IUPAC3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoroaniline
SMILESCCC1CCCCN1S(=O)(=O)c1cc(N)ccc1F
InChIInChI=1S/C13H19FN2O2S/c1-2-11-5-3-4-8-16(11)19(17,18)13-9-10(15)6-7-12(13)14/h6-7,9,11H,2-5,8,15H2,1H3
InChIKeyQYFYPEFWNXQEAV-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.36
Rot. Bonds3

About 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoroaniline

3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoroaniline (PubChem CID 43266276) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoroaniline.

Molecular Properties

Compound Name3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoroaniline
PubChem CID43266276
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Name3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoroaniline
SMILESCCC1CCCCN1S(=O)(=O)c1cc(N)ccc1F
InChIInChI=1S/C13H19FN2O2S/c1-2-11-5-3-4-8-16(11)19(17,18)13-9-10(15)6-7-12(13)14/h6-7,9,11H,2-5,8,15H2,1H3
InChIKeyQYFYPEFWNXQEAV-UHFFFAOYSA-N
XLogP2.36
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoroaniline?
The IUPAC name of 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoroaniline (CID 43266276) is 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoroaniline.
What is the SMILES notation for 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoroaniline?
The canonical SMILES for 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoroaniline is CCC1CCCCN1S(=O)(=O)c1cc(N)ccc1F.
What is the InChIKey of 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoroaniline?
The InChIKey is QYFYPEFWNXQEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-2-11-5-3-4-8-16(11)19(17,18)13-9-10(15)6-7-12(13)14/h6-7,9,11H,2-5,8,15H2,1H3.
What are the key properties of 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoroaniline?
3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoroaniline has a molecular weight of 286.37 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoroaniline is sourced from PubChem (CID 43266276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).