1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine

C12H14BrF3N2O2S — CID 68630923

IUPAC1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H14BrF3N2O2S/c1-17-2-4-18(5-3-17)21(19,20)11-7-9(12(14,15)16)6-10(13)8-11/h6-8H,2-5H2,1H3
InChIKeyXLBCOTFOXZLQOL-UHFFFAOYSA-N
MW387.22 g/mol
LogP2.40
Rot. Bonds2

About 1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine

1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine (PubChem CID 68630923) has the molecular formula C12H14BrF3N2O2S and a molecular weight of 387.22 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
PubChem CID68630923
Molecular FormulaC12H14BrF3N2O2S
Molecular Weight387.22 g/mol
Exact Mass385.99
IUPAC Name1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H14BrF3N2O2S/c1-17-2-4-18(5-3-17)21(19,20)11-7-9(12(14,15)16)6-10(13)8-11/h6-8H,2-5H2,1H3
InChIKeyXLBCOTFOXZLQOL-UHFFFAOYSA-N
XLogP2.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
(3R)-1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
CID 121414220
1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
CID 90313403
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine
CID 112773199
3-bromo-5-(trifluoromethyl)benzenesulfonyl chloride
CID 2778610
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine
CID 78821056
3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid
CID 70663656
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 26559088
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756188
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 27828995
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-fluorophenyl)piperazine
CID 26946811

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine?
The IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine (CID 68630923) is 1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine is CN1CCN(S(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine?
The InChIKey is XLBCOTFOXZLQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O2S/c1-17-2-4-18(5-3-17)21(19,20)11-7-9(12(14,15)16)6-10(13)8-11/h6-8H,2-5H2,1H3.
What are the key properties of 1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine?
1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine has a molecular weight of 387.22 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine is sourced from PubChem (CID 68630923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).