1-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine

C16H21FN2O2S — CID 75434457

IUPAC1-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine
SMILESCS(=O)(=O)CCN1CCN(CC#Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FN2O2S/c1-22(20,21)14-13-19-11-9-18(10-12-19)8-2-3-15-4-6-16(17)7-5-15/h4-7H,8-14H2,1H3
InChIKeyOLOMBIUFYOQGKQ-UHFFFAOYSA-N
MW324.42 g/mol
LogP0.84
Rot. Bonds4

About 1-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine

1-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine (PubChem CID 75434457) has the molecular formula C16H21FN2O2S and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine
PubChem CID75434457
Molecular FormulaC16H21FN2O2S
Molecular Weight324.42 g/mol
Exact Mass324.13
IUPAC Name1-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine
SMILESCS(=O)(=O)CCN1CCN(CC#Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FN2O2S/c1-22(20,21)14-13-19-11-9-18(10-12-19)8-2-3-15-4-6-16(17)7-5-15/h4-7H,8-14H2,1H3
InChIKeyOLOMBIUFYOQGKQ-UHFFFAOYSA-N
XLogP0.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine 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-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine?
The IUPAC name of 1-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine (CID 75434457) is 1-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine.
What is the SMILES notation for 1-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine?
The canonical SMILES for 1-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine is CS(=O)(=O)CCN1CCN(CC#Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine?
The InChIKey is OLOMBIUFYOQGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2S/c1-22(20,21)14-13-19-11-9-18(10-12-19)8-2-3-15-4-6-16(17)7-5-15/h4-7H,8-14H2,1H3.
What are the key properties of 1-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine?
1-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine has a molecular weight of 324.42 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)prop-2-ynyl]-4-(2-methylsulfonylethyl)piperazine is sourced from PubChem (CID 75434457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).