1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium

C16H22F3N2O2S+ — CID 8597936

IUPAC1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium
SMILESCC(C)=CC[NH+]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H21F3N2O2S/c1-13(2)7-8-20-9-11-21(12-10-20)24(22,23)15-5-3-14(4-6-15)16(17,18)19/h3-7H,8-12H2,1-2H3/p+1
InChIKeyJJQVRAKYPSBLOT-UHFFFAOYSA-O
MW363.43 g/mol
LogP1.56
Rot. Bonds4

About 1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium

1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium (PubChem CID 8597936) has the molecular formula C16H22F3N2O2S+ and a molecular weight of 363.43 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium
PubChem CID8597936
Molecular FormulaC16H22F3N2O2S+
Molecular Weight363.43 g/mol
Exact Mass363.13
IUPAC Name1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium
SMILESCC(C)=CC[NH+]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H21F3N2O2S/c1-13(2)7-8-20-9-11-21(12-10-20)24(22,23)15-5-3-14(4-6-15)16(17,18)19/h3-7H,8-12H2,1-2H3/p+1
InChIKeyJJQVRAKYPSBLOT-UHFFFAOYSA-O
XLogP1.56
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium
CID 8691169
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium
CID 8680890
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium
CID 8621688
1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 8689327
N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443914
1-(3,4-dimethylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 43008778
N-methyl-1-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119978068
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9365913
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 119134386
(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 124692125
1-(cyclopropylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 87024873
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium?
The IUPAC name of 1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium (CID 8597936) is 1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium?
The canonical SMILES for 1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium is CC(C)=CC[NH+]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium?
The InChIKey is JJQVRAKYPSBLOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21F3N2O2S/c1-13(2)7-8-20-9-11-21(12-10-20)24(22,23)15-5-3-14(4-6-15)16(17,18)19/h3-7H,8-12H2,1-2H3/p+1.
What are the key properties of 1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium?
1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium has a molecular weight of 363.43 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium is sourced from PubChem (CID 8597936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).