1-(benzenesulfonyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperidine-4-carboxamide

C20H21F3N2O3S2 — CID 16609522

IUPAC1-(benzenesulfonyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccccc1SCC(F)(F)F)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H21F3N2O3S2/c21-20(22,23)14-29-18-9-5-4-8-17(18)24-19(26)15-10-12-25(13-11-15)30(27,28)16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,24,26)
InChIKeyXQYVFEUSJNYAEF-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.38
Rot. Bonds6

About 1-(benzenesulfonyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperidine-4-carboxamide

1-(benzenesulfonyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperidine-4-carboxamide (PubChem CID 16609522) has the molecular formula C20H21F3N2O3S2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperidine-4-carboxamide
PubChem CID16609522
Molecular FormulaC20H21F3N2O3S2
Molecular Weight458.53 g/mol
Exact Mass458.09
IUPAC Name1-(benzenesulfonyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccccc1SCC(F)(F)F)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H21F3N2O3S2/c21-20(22,23)14-29-18-9-5-4-8-17(18)24-19(26)15-10-12-25(13-11-15)30(27,28)16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,24,26)
InChIKeyXQYVFEUSJNYAEF-UHFFFAOYSA-N
XLogP4.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 16609512
(3R)-1-(benzenesulfonyl)-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide
CID 94624120
1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
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1-(benzenesulfonyl)-N-[2-(butanoylamino)phenyl]piperidine-4-carboxamide
CID 6498124
N-(2-cyclopentylsulfanylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
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1-(benzenesulfonyl)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]piperidine-4-carboxamide
CID 26242729
1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-4-carboxamide
CID 4656098
1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide
CID 24603608
1-(dimethylsulfamoyl)-N-(2-ethylsulfanylphenyl)piperidine-4-carboxamide
CID 99951546
N-naphthalen-1-yl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26087240
1-(benzenesulfonyl)-N-[2-(propylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 31288840
N-(2-ethylsulfonylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55613261

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperidine-4-carboxamide (CID 16609522) is 1-(benzenesulfonyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperidine-4-carboxamide is O=C(Nc1ccccc1SCC(F)(F)F)C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperidine-4-carboxamide?
The InChIKey is XQYVFEUSJNYAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S2/c21-20(22,23)14-29-18-9-5-4-8-17(18)24-19(26)15-10-12-25(13-11-15)30(27,28)16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,24,26).
What are the key properties of 1-(benzenesulfonyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperidine-4-carboxamide?
1-(benzenesulfonyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperidine-4-carboxamide has a molecular weight of 458.53 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 16609522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).