2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide

C13H17F3N3O3S+ — CID 8748449

IUPAC2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESNC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H16F3N3O3S/c14-13(15,16)10-2-1-3-11(8-10)23(21,22)19-6-4-18(5-7-19)9-12(17)20/h1-3,8H,4-7,9H2,(H2,17,20)/p+1
InChIKeyFSMSJNYPVLNPCC-UHFFFAOYSA-O
MW352.36 g/mol
LogP-0.92
Rot. Bonds4

About 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide

2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8748449) has the molecular formula C13H17F3N3O3S+ and a molecular weight of 352.36 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8748449
Molecular FormulaC13H17F3N3O3S+
Molecular Weight352.36 g/mol
Exact Mass352.09
IUPAC Name2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESNC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H16F3N3O3S/c14-13(15,16)10-2-1-3-11(8-10)23(21,22)19-6-4-18(5-7-19)9-12(17)20/h1-3,8H,4-7,9H2,(H2,17,20)/p+1
InChIKeyFSMSJNYPVLNPCC-UHFFFAOYSA-O
XLogP-0.92
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689367
N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8748463
N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689381
4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34686262
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
1-(2-chloroprop-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 78818186
(2R)-2-amino-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265690
1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 8689327

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8748449) is 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is FSMSJNYPVLNPCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16F3N3O3S/c14-13(15,16)10-2-1-3-11(8-10)23(21,22)19-6-4-18(5-7-19)9-12(17)20/h1-3,8H,4-7,9H2,(H2,17,20)/p+1.
What are the key properties of 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 352.36 g/mol, XLogP of -0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8748449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).