1-[2-(benzenesulfonyl)ethyl]-4-(trifluoromethyl)piperidine

C14H18F3NO2S — CID 2822170

IUPAC1-[2-(benzenesulfonyl)ethyl]-4-(trifluoromethyl)piperidine
SMILESO=S(=O)(CCN1CCC(C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C14H18F3NO2S/c15-14(16,17)12-6-8-18(9-7-12)10-11-21(19,20)13-4-2-1-3-5-13/h1-5,12H,6-11H2
InChIKeyKVARKJRRTJSZTP-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.73
Rot. Bonds4

About 1-[2-(benzenesulfonyl)ethyl]-4-(trifluoromethyl)piperidine

1-[2-(benzenesulfonyl)ethyl]-4-(trifluoromethyl)piperidine (PubChem CID 2822170) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-4-(trifluoromethyl)piperidine
PubChem CID2822170
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-4-(trifluoromethyl)piperidine
SMILESO=S(=O)(CCN1CCC(C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C14H18F3NO2S/c15-14(16,17)12-6-8-18(9-7-12)10-11-21(19,20)13-4-2-1-3-5-13/h1-5,12H,6-11H2
InChIKeyKVARKJRRTJSZTP-UHFFFAOYSA-N
XLogP2.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-4-(trifluoromethyl)piperidine?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-4-(trifluoromethyl)piperidine (CID 2822170) is 1-[2-(benzenesulfonyl)ethyl]-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-4-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-4-(trifluoromethyl)piperidine is O=S(=O)(CCN1CCC(C(F)(F)F)CC1)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-4-(trifluoromethyl)piperidine?
The InChIKey is KVARKJRRTJSZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c15-14(16,17)12-6-8-18(9-7-12)10-11-21(19,20)13-4-2-1-3-5-13/h1-5,12H,6-11H2.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-4-(trifluoromethyl)piperidine?
1-[2-(benzenesulfonyl)ethyl]-4-(trifluoromethyl)piperidine has a molecular weight of 321.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 2822170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).