2-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)-1-methylpiperazine

C14H21FN2O3S — CID 110617346

IUPAC2-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)-1-methylpiperazine
SMILESCOCCS(=O)(=O)N1CCN(C)C(c2ccc(F)cc2)C1
InChIInChI=1S/C14H21FN2O3S/c1-16-7-8-17(21(18,19)10-9-20-2)11-14(16)12-3-5-13(15)6-4-12/h3-6,14H,7-11H2,1-2H3
InChIKeyUKPOTUVKJDYDKI-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.09
Rot. Bonds5

About 2-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)-1-methylpiperazine

2-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)-1-methylpiperazine (PubChem CID 110617346) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)-1-methylpiperazine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)-1-methylpiperazine
PubChem CID110617346
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name2-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)-1-methylpiperazine
SMILESCOCCS(=O)(=O)N1CCN(C)C(c2ccc(F)cc2)C1
InChIInChI=1S/C14H21FN2O3S/c1-16-7-8-17(21(18,19)10-9-20-2)11-14(16)12-3-5-13(15)6-4-12/h3-6,14H,7-11H2,1-2H3
InChIKeyUKPOTUVKJDYDKI-UHFFFAOYSA-N
XLogP1.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)-1-methylpiperazine?
The IUPAC name of 2-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)-1-methylpiperazine (CID 110617346) is 2-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)-1-methylpiperazine.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)-1-methylpiperazine?
The canonical SMILES for 2-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)-1-methylpiperazine is COCCS(=O)(=O)N1CCN(C)C(c2ccc(F)cc2)C1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)-1-methylpiperazine?
The InChIKey is UKPOTUVKJDYDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-16-7-8-17(21(18,19)10-9-20-2)11-14(16)12-3-5-13(15)6-4-12/h3-6,14H,7-11H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)-1-methylpiperazine?
2-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)-1-methylpiperazine has a molecular weight of 316.40 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)-1-methylpiperazine is sourced from PubChem (CID 110617346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).