(2R)-4-methyl-2-phenyl-1-(2,3,4-trifluorophenyl)sulfonylpiperazin-4-ium

C17H18F3N2O2S+ — CID 8818581

IUPAC(2R)-4-methyl-2-phenyl-1-(2,3,4-trifluorophenyl)sulfonylpiperazin-4-ium
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)[C@H](c2ccccc2)C1
InChIInChI=1S/C17H17F3N2O2S/c1-21-9-10-22(14(11-21)12-5-3-2-4-6-12)25(23,24)15-8-7-13(18)16(19)17(15)20/h2-8,14H,9-11H2,1H3/p+1/t14-/m0/s1
InChIKeyMAKFGHNXNWFNIS-AWEZNQCLSA-O
MW371.40 g/mol
LogP1.36
Rot. Bonds3

About (2R)-4-methyl-2-phenyl-1-(2,3,4-trifluorophenyl)sulfonylpiperazin-4-ium

(2R)-4-methyl-2-phenyl-1-(2,3,4-trifluorophenyl)sulfonylpiperazin-4-ium (PubChem CID 8818581) has the molecular formula C17H18F3N2O2S+ and a molecular weight of 371.40 g/mol. Its IUPAC name is (2R)-4-methyl-2-phenyl-1-(2,3,4-trifluorophenyl)sulfonylpiperazin-4-ium.

Molecular Properties

Compound Name(2R)-4-methyl-2-phenyl-1-(2,3,4-trifluorophenyl)sulfonylpiperazin-4-ium
PubChem CID8818581
Molecular FormulaC17H18F3N2O2S+
Molecular Weight371.40 g/mol
Exact Mass371.10
IUPAC Name(2R)-4-methyl-2-phenyl-1-(2,3,4-trifluorophenyl)sulfonylpiperazin-4-ium
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)[C@H](c2ccccc2)C1
InChIInChI=1S/C17H17F3N2O2S/c1-21-9-10-22(14(11-21)12-5-3-2-4-6-12)25(23,24)15-8-7-13(18)16(19)17(15)20/h2-8,14H,9-11H2,1H3/p+1/t14-/m0/s1
InChIKeyMAKFGHNXNWFNIS-AWEZNQCLSA-O
XLogP1.36
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-phenyl-1-(2,3,4-trifluorophenyl)sulfonylpiperazin-4-ium?
The IUPAC name of (2R)-4-methyl-2-phenyl-1-(2,3,4-trifluorophenyl)sulfonylpiperazin-4-ium (CID 8818581) is (2R)-4-methyl-2-phenyl-1-(2,3,4-trifluorophenyl)sulfonylpiperazin-4-ium.
What is the SMILES notation for (2R)-4-methyl-2-phenyl-1-(2,3,4-trifluorophenyl)sulfonylpiperazin-4-ium?
The canonical SMILES for (2R)-4-methyl-2-phenyl-1-(2,3,4-trifluorophenyl)sulfonylpiperazin-4-ium is C[NH+]1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)[C@H](c2ccccc2)C1.
What is the InChIKey of (2R)-4-methyl-2-phenyl-1-(2,3,4-trifluorophenyl)sulfonylpiperazin-4-ium?
The InChIKey is MAKFGHNXNWFNIS-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H17F3N2O2S/c1-21-9-10-22(14(11-21)12-5-3-2-4-6-12)25(23,24)15-8-7-13(18)16(19)17(15)20/h2-8,14H,9-11H2,1H3/p+1/t14-/m0/s1.
What are the key properties of (2R)-4-methyl-2-phenyl-1-(2,3,4-trifluorophenyl)sulfonylpiperazin-4-ium?
(2R)-4-methyl-2-phenyl-1-(2,3,4-trifluorophenyl)sulfonylpiperazin-4-ium has a molecular weight of 371.40 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-phenyl-1-(2,3,4-trifluorophenyl)sulfonylpiperazin-4-ium is sourced from PubChem (CID 8818581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).