1-(2,6-diethylphenyl)sulfonyl-3,5-bis(trifluoromethyl)piperidine

C17H21F6NO2S — CID 166210512

IUPAC1-(2,6-diethylphenyl)sulfonyl-3,5-bis(trifluoromethyl)piperidine
SMILESCCc1cccc(CC)c1S(=O)(=O)N1CC(C(F)(F)F)CC(C(F)(F)F)C1
InChIInChI=1S/C17H21F6NO2S/c1-3-11-6-5-7-12(4-2)15(11)27(25,26)24-9-13(16(18,19)20)8-14(10-24)17(21,22)23/h5-7,13-14H,3-4,8-10H2,1-2H3
InChIKeyKONVOUKLBAKXIR-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.56
Rot. Bonds4

About 1-(2,6-diethylphenyl)sulfonyl-3,5-bis(trifluoromethyl)piperidine

1-(2,6-diethylphenyl)sulfonyl-3,5-bis(trifluoromethyl)piperidine (PubChem CID 166210512) has the molecular formula C17H21F6NO2S and a molecular weight of 417.42 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)sulfonyl-3,5-bis(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)sulfonyl-3,5-bis(trifluoromethyl)piperidine
PubChem CID166210512
Molecular FormulaC17H21F6NO2S
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Name1-(2,6-diethylphenyl)sulfonyl-3,5-bis(trifluoromethyl)piperidine
SMILESCCc1cccc(CC)c1S(=O)(=O)N1CC(C(F)(F)F)CC(C(F)(F)F)C1
InChIInChI=1S/C17H21F6NO2S/c1-3-11-6-5-7-12(4-2)15(11)27(25,26)24-9-13(16(18,19)20)8-14(10-24)17(21,22)23/h5-7,13-14H,3-4,8-10H2,1-2H3
InChIKeyKONVOUKLBAKXIR-UHFFFAOYSA-N
XLogP4.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)sulfonyl-3,5-bis(trifluoromethyl)piperidine?
The IUPAC name of 1-(2,6-diethylphenyl)sulfonyl-3,5-bis(trifluoromethyl)piperidine (CID 166210512) is 1-(2,6-diethylphenyl)sulfonyl-3,5-bis(trifluoromethyl)piperidine.
What is the SMILES notation for 1-(2,6-diethylphenyl)sulfonyl-3,5-bis(trifluoromethyl)piperidine?
The canonical SMILES for 1-(2,6-diethylphenyl)sulfonyl-3,5-bis(trifluoromethyl)piperidine is CCc1cccc(CC)c1S(=O)(=O)N1CC(C(F)(F)F)CC(C(F)(F)F)C1.
What is the InChIKey of 1-(2,6-diethylphenyl)sulfonyl-3,5-bis(trifluoromethyl)piperidine?
The InChIKey is KONVOUKLBAKXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F6NO2S/c1-3-11-6-5-7-12(4-2)15(11)27(25,26)24-9-13(16(18,19)20)8-14(10-24)17(21,22)23/h5-7,13-14H,3-4,8-10H2,1-2H3.
What are the key properties of 1-(2,6-diethylphenyl)sulfonyl-3,5-bis(trifluoromethyl)piperidine?
1-(2,6-diethylphenyl)sulfonyl-3,5-bis(trifluoromethyl)piperidine has a molecular weight of 417.42 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)sulfonyl-3,5-bis(trifluoromethyl)piperidine is sourced from PubChem (CID 166210512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).