1-methyl-4-[(2S,3S)-3-phenyloxiran-2-yl]sulfonylpiperazine

C13H18N2O3S — CID 71458078

IUPAC1-methyl-4-[(2S,3S)-3-phenyloxiran-2-yl]sulfonylpiperazine
SMILESCN1CCN(S(=O)(=O)[C@@H]2O[C@H]2c2ccccc2)CC1
InChIInChI=1S/C13H18N2O3S/c1-14-7-9-15(10-8-14)19(16,17)13-12(18-13)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyXYZKHFFGMOQCLX-STQMWFEESA-N
MW282.36 g/mol
LogP0.66
Rot. Bonds3

About 1-methyl-4-[(2S,3S)-3-phenyloxiran-2-yl]sulfonylpiperazine

1-methyl-4-[(2S,3S)-3-phenyloxiran-2-yl]sulfonylpiperazine (PubChem CID 71458078) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-methyl-4-[(2S,3S)-3-phenyloxiran-2-yl]sulfonylpiperazine.

Molecular Properties

Compound Name1-methyl-4-[(2S,3S)-3-phenyloxiran-2-yl]sulfonylpiperazine
PubChem CID71458078
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name1-methyl-4-[(2S,3S)-3-phenyloxiran-2-yl]sulfonylpiperazine
SMILESCN1CCN(S(=O)(=O)[C@@H]2O[C@H]2c2ccccc2)CC1
InChIInChI=1S/C13H18N2O3S/c1-14-7-9-15(10-8-14)19(16,17)13-12(18-13)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyXYZKHFFGMOQCLX-STQMWFEESA-N
XLogP0.66
TPSA53.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-methyl-4-[(2S,3S)-3-phenyloxiran-2-yl]sulfonylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2S,3S)-3-phenyloxiran-2-yl]sulfonylpiperazine?
The IUPAC name of 1-methyl-4-[(2S,3S)-3-phenyloxiran-2-yl]sulfonylpiperazine (CID 71458078) is 1-methyl-4-[(2S,3S)-3-phenyloxiran-2-yl]sulfonylpiperazine.
What is the SMILES notation for 1-methyl-4-[(2S,3S)-3-phenyloxiran-2-yl]sulfonylpiperazine?
The canonical SMILES for 1-methyl-4-[(2S,3S)-3-phenyloxiran-2-yl]sulfonylpiperazine is CN1CCN(S(=O)(=O)[C@@H]2O[C@H]2c2ccccc2)CC1.
What is the InChIKey of 1-methyl-4-[(2S,3S)-3-phenyloxiran-2-yl]sulfonylpiperazine?
The InChIKey is XYZKHFFGMOQCLX-STQMWFEESA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-14-7-9-15(10-8-14)19(16,17)13-12(18-13)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of 1-methyl-4-[(2S,3S)-3-phenyloxiran-2-yl]sulfonylpiperazine?
1-methyl-4-[(2S,3S)-3-phenyloxiran-2-yl]sulfonylpiperazine has a molecular weight of 282.36 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2S,3S)-3-phenyloxiran-2-yl]sulfonylpiperazine is sourced from PubChem (CID 71458078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).