1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine

C15H18F6N2O2S2 — CID 112773199

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine
SMILESCSCCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F6N2O2S2/c1-26-7-6-22-2-4-23(5-3-22)27(24,25)13-9-11(14(16,17)18)8-12(10-13)15(19,20)21/h8-10H,2-7H2,1H3
InChIKeyDGODLMAGNNNTIR-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.39
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine

1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine (PubChem CID 112773199) has the molecular formula C15H18F6N2O2S2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine
PubChem CID112773199
Molecular FormulaC15H18F6N2O2S2
Molecular Weight436.44 g/mol
Exact Mass436.07
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine
SMILESCSCCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F6N2O2S2/c1-26-7-6-22-2-4-23(5-3-22)27(24,25)13-9-11(14(16,17)18)8-12(10-13)15(19,20)21/h8-10H,2-7H2,1H3
InChIKeyDGODLMAGNNNTIR-UHFFFAOYSA-N
XLogP3.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine
CID 78821056
1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
CID 68630923
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 26559088
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756188
3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid
CID 70663656
[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
1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 8689327
9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3858399
3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine
CID 122279749
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 55344290

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine (CID 112773199) is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine is CSCCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine?
The InChIKey is DGODLMAGNNNTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6N2O2S2/c1-26-7-6-22-2-4-23(5-3-22)27(24,25)13-9-11(14(16,17)18)8-12(10-13)15(19,20)21/h8-10H,2-7H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine?
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine has a molecular weight of 436.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine is sourced from PubChem (CID 112773199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).