2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanol

C13H19FN2O3S — CID 16644904

IUPAC2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanol
SMILESCc1cc(S(=O)(=O)N2CCN(CCO)CC2)ccc1F
InChIInChI=1S/C13H19FN2O3S/c1-11-10-12(2-3-13(11)14)20(18,19)16-6-4-15(5-7-16)8-9-17/h2-3,10,17H,4-9H2,1H3
InChIKeyJIKJVSXJXJYLTD-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.43
Rot. Bonds4

About 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanol

2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanol (PubChem CID 16644904) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanol
PubChem CID16644904
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanol
SMILESCc1cc(S(=O)(=O)N2CCN(CCO)CC2)ccc1F
InChIInChI=1S/C13H19FN2O3S/c1-11-10-12(2-3-13(11)14)20(18,19)16-6-4-15(5-7-16)8-9-17/h2-3,10,17H,4-9H2,1H3
InChIKeyJIKJVSXJXJYLTD-UHFFFAOYSA-N
XLogP0.43
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanol (CID 16644904) is 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanol is Cc1cc(S(=O)(=O)N2CCN(CCO)CC2)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanol?
The InChIKey is JIKJVSXJXJYLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-11-10-12(2-3-13(11)14)20(18,19)16-6-4-15(5-7-16)8-9-17/h2-3,10,17H,4-9H2,1H3.
What are the key properties of 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanol?
2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanol has a molecular weight of 302.37 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanol is sourced from PubChem (CID 16644904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).