2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanol

C13H19FN2O3S — CID 43394677

IUPAC2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanol
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCN(CCO)CC1
InChIInChI=1S/C13H19FN2O3S/c14-13-3-1-12(2-4-13)11-20(18,19)16-7-5-15(6-8-16)9-10-17/h1-4,17H,5-11H2
InChIKeyBBLRKMYSHSSVDK-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.27
Rot. Bonds5

About 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanol

2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanol (PubChem CID 43394677) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanol
PubChem CID43394677
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanol
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCN(CCO)CC1
InChIInChI=1S/C13H19FN2O3S/c14-13-3-1-12(2-4-13)11-20(18,19)16-7-5-15(6-8-16)9-10-17/h1-4,17H,5-11H2
InChIKeyBBLRKMYSHSSVDK-UHFFFAOYSA-N
XLogP0.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanol (CID 43394677) is 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanol is O=S(=O)(Cc1ccc(F)cc1)N1CCN(CCO)CC1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanol?
The InChIKey is BBLRKMYSHSSVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c14-13-3-1-12(2-4-13)11-20(18,19)16-7-5-15(6-8-16)9-10-17/h1-4,17H,5-11H2.
What are the key properties of 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanol?
2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanol has a molecular weight of 302.37 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 43394677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).