1-(4-acetylphenyl)sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-2-carboxamide

C18H22F3N3O5S — CID 55924143

IUPAC1-(4-acetylphenyl)sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-2-carboxamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)NCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C18H22F3N3O5S/c1-12(25)13-5-7-14(8-6-13)30(28,29)24-9-3-2-4-15(24)17(27)22-10-16(26)23-11-18(19,20)21/h5-8,15H,2-4,9-11H2,1H3,(H,22,27)(H,23,26)
InChIKeyBISHBZOKGWALIH-UHFFFAOYSA-N
MW449.45 g/mol
LogP1.23
Rot. Bonds7

About 1-(4-acetylphenyl)sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-2-carboxamide

1-(4-acetylphenyl)sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-2-carboxamide (PubChem CID 55924143) has the molecular formula C18H22F3N3O5S and a molecular weight of 449.45 g/mol. Its IUPAC name is 1-(4-acetylphenyl)sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-acetylphenyl)sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-2-carboxamide
PubChem CID55924143
Molecular FormulaC18H22F3N3O5S
Molecular Weight449.45 g/mol
Exact Mass449.12
IUPAC Name1-(4-acetylphenyl)sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-2-carboxamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)NCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C18H22F3N3O5S/c1-12(25)13-5-7-14(8-6-13)30(28,29)24-9-3-2-4-15(24)17(27)22-10-16(26)23-11-18(19,20)21/h5-8,15H,2-4,9-11H2,1H3,(H,22,27)(H,23,26)
InChIKeyBISHBZOKGWALIH-UHFFFAOYSA-N
XLogP1.23
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetylphenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119502993
(2S)-1-(4-fluorophenyl)sulfonyl-N-(2-oxopropyl)piperidine-2-carboxamide
CID 57063766
1-[1-(4-acetylphenyl)sulfonylpiperidin-2-yl]ethanone
CID 63845358
1-(4-acetylphenyl)sulfonyl-N-[2-(2-fluorophenyl)ethyl]piperidine-2-carboxamide
CID 55361457
N-(2-amino-2-methylpropyl)-1-(benzenesulfonyl)piperidine-2-carboxamide;hydrochloride
CID 119626015
1-(4-acetylphenyl)sulfonyl-N-(3-fluorophenyl)piperidine-2-carboxamide
CID 55335097
1-(4-acetylphenyl)sulfonyl-N-(4-ethoxyphenyl)piperidine-2-carboxamide
CID 55333838
(2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 30837322
2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978293
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
(2S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 41231785
(2R)-1-(4-acetylphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 46385719

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-2-carboxamide?
The IUPAC name of 1-(4-acetylphenyl)sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-2-carboxamide (CID 55924143) is 1-(4-acetylphenyl)sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-(4-acetylphenyl)sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-2-carboxamide?
The canonical SMILES for 1-(4-acetylphenyl)sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-2-carboxamide is CC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)NCC(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 1-(4-acetylphenyl)sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-2-carboxamide?
The InChIKey is BISHBZOKGWALIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O5S/c1-12(25)13-5-7-14(8-6-13)30(28,29)24-9-3-2-4-15(24)17(27)22-10-16(26)23-11-18(19,20)21/h5-8,15H,2-4,9-11H2,1H3,(H,22,27)(H,23,26).
What are the key properties of 1-(4-acetylphenyl)sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-2-carboxamide?
1-(4-acetylphenyl)sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-2-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 55924143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).