(3R)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid

C14H19F3N2O4S — CID 175858517

IUPAC(3R)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCN[C@H](Cc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2O2S.C2HF3O2/c1-17(15,16)14-8-7-13-12(10-14)9-11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-6,12-13H,7-10H2,1H3;(H,6,7)/t12-;/m1./s1
InChIKeyGTGXZHGYYILIBI-UTONKHPSSA-N
MW368.38 g/mol
LogP1.10
Rot. Bonds3

About (3R)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid

(3R)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid (PubChem CID 175858517) has the molecular formula C14H19F3N2O4S and a molecular weight of 368.38 g/mol. Its IUPAC name is (3R)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid
PubChem CID175858517
Molecular FormulaC14H19F3N2O4S
Molecular Weight368.38 g/mol
Exact Mass368.10
IUPAC Name(3R)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCN[C@H](Cc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2O2S.C2HF3O2/c1-17(15,16)14-8-7-13-12(10-14)9-11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-6,12-13H,7-10H2,1H3;(H,6,7)/t12-;/m1./s1
InChIKeyGTGXZHGYYILIBI-UTONKHPSSA-N
XLogP1.10
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid (CID 175858517) is (3R)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCN[C@H](Cc2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid?
The InChIKey is GTGXZHGYYILIBI-UTONKHPSSA-N. The full InChI is InChI=1S/C12H18N2O2S.C2HF3O2/c1-17(15,16)14-8-7-13-12(10-14)9-11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-6,12-13H,7-10H2,1H3;(H,6,7)/t12-;/m1./s1.
What are the key properties of (3R)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid?
(3R)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid has a molecular weight of 368.38 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-1-methylsulfonylpiperazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175858517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).