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

C16H21F3N2O2S — CID 8689327

IUPAC1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESCC(C)=CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21F3N2O2S/c1-13(2)6-7-20-8-10-21(11-9-20)24(22,23)15-5-3-4-14(12-15)16(17,18)19/h3-6,12H,7-11H2,1-2H3
InChIKeyBTSWKAUJYUHBSS-UHFFFAOYSA-N
MW362.42 g/mol
LogP2.98
Rot. Bonds4

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

1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine (PubChem CID 8689327) has the molecular formula C16H21F3N2O2S and a molecular weight of 362.42 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
PubChem CID8689327
Molecular FormulaC16H21F3N2O2S
Molecular Weight362.42 g/mol
Exact Mass362.13
IUPAC Name1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESCC(C)=CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21F3N2O2S/c1-13(2)6-7-20-8-10-21(11-9-20)24(22,23)15-5-3-4-14(12-15)16(17,18)19/h3-6,12H,7-11H2,1-2H3
InChIKeyBTSWKAUJYUHBSS-UHFFFAOYSA-N
XLogP2.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroprop-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 78818186
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate
CID 8689315
N-ethyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 37307613
N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 40752351
N-butan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 42913680
N-methyl-N-phenyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 27183288
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977
4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34686262
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine (CID 8689327) is 1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine is CC(C)=CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The InChIKey is BTSWKAUJYUHBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2S/c1-13(2)6-7-20-8-10-21(11-9-20)24(22,23)15-5-3-4-14(12-15)16(17,18)19/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine has a molecular weight of 362.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 8689327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).