(3S)-1-(benzenesulfonyl)-3-(trifluoromethyl)piperidine

C12H14F3NO2S — CID 811806

IUPAC(3S)-1-(benzenesulfonyl)-3-(trifluoromethyl)piperidine
SMILESO=S(=O)(c1ccccc1)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)10-5-4-8-16(9-10)19(17,18)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2/t10-/m0/s1
InChIKeyJSXNFVHSTVHWCY-JTQLQIEISA-N
MW293.31 g/mol
LogP2.65
Rot. Bonds2

About (3S)-1-(benzenesulfonyl)-3-(trifluoromethyl)piperidine

(3S)-1-(benzenesulfonyl)-3-(trifluoromethyl)piperidine (PubChem CID 811806) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(3S)-1-(benzenesulfonyl)-3-(trifluoromethyl)piperidine
PubChem CID811806
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name(3S)-1-(benzenesulfonyl)-3-(trifluoromethyl)piperidine
SMILESO=S(=O)(c1ccccc1)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)10-5-4-8-16(9-10)19(17,18)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2/t10-/m0/s1
InChIKeyJSXNFVHSTVHWCY-JTQLQIEISA-N
XLogP2.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-3-(trifluoromethyl)piperidine?
The IUPAC name of (3S)-1-(benzenesulfonyl)-3-(trifluoromethyl)piperidine (CID 811806) is (3S)-1-(benzenesulfonyl)-3-(trifluoromethyl)piperidine.
What is the SMILES notation for (3S)-1-(benzenesulfonyl)-3-(trifluoromethyl)piperidine?
The canonical SMILES for (3S)-1-(benzenesulfonyl)-3-(trifluoromethyl)piperidine is O=S(=O)(c1ccccc1)N1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of (3S)-1-(benzenesulfonyl)-3-(trifluoromethyl)piperidine?
The InChIKey is JSXNFVHSTVHWCY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14F3NO2S/c13-12(14,15)10-5-4-8-16(9-10)19(17,18)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2/t10-/m0/s1.
What are the key properties of (3S)-1-(benzenesulfonyl)-3-(trifluoromethyl)piperidine?
(3S)-1-(benzenesulfonyl)-3-(trifluoromethyl)piperidine has a molecular weight of 293.31 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzenesulfonyl)-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 811806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).