1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine

C13H17F3N2O3S — CID 21068624

IUPAC1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine
SMILESCS(=O)(=O)N1CCN(c2ccc(OCC(F)(F)F)cc2)CC1
InChIInChI=1S/C13H17F3N2O3S/c1-22(19,20)18-8-6-17(7-9-18)11-2-4-12(5-3-11)21-10-13(14,15)16/h2-5H,6-10H2,1H3
InChIKeyAOKOIRXFTMKENB-UHFFFAOYSA-N
MW338.35 g/mol
LogP1.71
Rot. Bonds4

About 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine

1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine (PubChem CID 21068624) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine
PubChem CID21068624
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine
SMILESCS(=O)(=O)N1CCN(c2ccc(OCC(F)(F)F)cc2)CC1
InChIInChI=1S/C13H17F3N2O3S/c1-22(19,20)18-8-6-17(7-9-18)11-2-4-12(5-3-11)21-10-13(14,15)16/h2-5H,6-10H2,1H3
InChIKeyAOKOIRXFTMKENB-UHFFFAOYSA-N
XLogP1.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methoxyphenyl)-4-propylpiperazine
CID 12854846
N-(4-ethoxyphenyl)-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)methanesulfonamide
CID 2914790
N-[4-(4-Phenyl-piperazin-2-ylmethoxy)-phenyl]-methanesulfonamide
CID 14998851
N-(4-(2-Hydroxy-3-(4-phenyl-1-piperazinyl)propoxy)phenyl)methanesulfonamide
CID 3049111
N-{2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-N-phenyl-methanesulfonamide
CID 646824
2-(4-ethoxy-N-methylsulfonylanilino)-N-phenylacetamide
CID 745831
N-cyclohexyl-N-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}methanesulfonamide
CID 1021988
N-(4-ethoxyphenyl)-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 1102371
ethyl 4-[N-(4-methoxyphenyl)-N-(methylsulfonyl)glycyl]piperazine-1-carboxylate
CID 1135590
1-(4-Methoxyphenyl)-4-[(2-phenylvinyl)sulfonyl]piperazine
CID 1192954
N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide
CID 2912693
ethyl 4-[N-(methylsulfonyl)-N-(4-phenoxyphenyl)alanyl]piperazine-1-carboxylate
CID 2928726

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine?
The IUPAC name of 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine (CID 21068624) is 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine.
What is the SMILES notation for 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine?
The canonical SMILES for 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine is CS(=O)(=O)N1CCN(c2ccc(OCC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine?
The InChIKey is AOKOIRXFTMKENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c1-22(19,20)18-8-6-17(7-9-18)11-2-4-12(5-3-11)21-10-13(14,15)16/h2-5H,6-10H2,1H3.
What are the key properties of 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine?
1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine has a molecular weight of 338.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine is sourced from PubChem (CID 21068624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).