2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide

C21H33F3N2O2S — CID 23001078

IUPAC2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide
SMILESCCCCCCN1CCC(C)(c2cccc(NS(=O)(=O)CC(F)(F)F)c2)C(C)C1
InChIInChI=1S/C21H33F3N2O2S/c1-4-5-6-7-12-26-13-11-20(3,17(2)15-26)18-9-8-10-19(14-18)25-29(27,28)16-21(22,23)24/h8-10,14,17,25H,4-7,11-13,15-16H2,1-3H3
InChIKeyBYBZAGYTXBAPDA-UHFFFAOYSA-N
MW434.57 g/mol
LogP5.17
Rot. Bonds9

About 2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide

2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide (PubChem CID 23001078) has the molecular formula C21H33F3N2O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide
PubChem CID23001078
Molecular FormulaC21H33F3N2O2S
Molecular Weight434.57 g/mol
Exact Mass434.22
IUPAC Name2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide
SMILESCCCCCCN1CCC(C)(c2cccc(NS(=O)(=O)CC(F)(F)F)c2)C(C)C1
InChIInChI=1S/C21H33F3N2O2S/c1-4-5-6-7-12-26-13-11-20(3,17(2)15-26)18-9-8-10-19(14-18)25-29(27,28)16-21(22,23)24/h8-10,14,17,25H,4-7,11-13,15-16H2,1-3H3
InChIKeyBYBZAGYTXBAPDA-UHFFFAOYSA-N
XLogP5.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide (CID 23001078) is 2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide is CCCCCCN1CCC(C)(c2cccc(NS(=O)(=O)CC(F)(F)F)c2)C(C)C1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide?
The InChIKey is BYBZAGYTXBAPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N2O2S/c1-4-5-6-7-12-26-13-11-20(3,17(2)15-26)18-9-8-10-19(14-18)25-29(27,28)16-21(22,23)24/h8-10,14,17,25H,4-7,11-13,15-16H2,1-3H3.
What are the key properties of 2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide?
2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide has a molecular weight of 434.57 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 23001078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).