2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol

C13H19FN2O3S — CID 117487132

IUPAC2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol
SMILESCS(=O)(=O)c1ccc(CCN2CCNCC2)c(O)c1F
InChIInChI=1S/C13H19FN2O3S/c1-20(18,19)11-3-2-10(13(17)12(11)14)4-7-16-8-5-15-6-9-16/h2-3,15,17H,4-9H2,1H3
InChIKeyXFOSEILFSQMMCS-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.38
Rot. Bonds4

About 2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol

2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol (PubChem CID 117487132) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol.

Molecular Properties

Compound Name2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol
PubChem CID117487132
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol
SMILESCS(=O)(=O)c1ccc(CCN2CCNCC2)c(O)c1F
InChIInChI=1S/C13H19FN2O3S/c1-20(18,19)11-3-2-10(13(17)12(11)14)4-7-16-8-5-15-6-9-16/h2-3,15,17H,4-9H2,1H3
InChIKeyXFOSEILFSQMMCS-UHFFFAOYSA-N
XLogP0.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol
CID 117465783
1-[2-(5-methyl-2-methylsulfonylphenyl)ethyl]piperazine
CID 82264703
3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol
CID 117465784
2,3-dimethyl-6-(2-piperazin-1-ylethyl)phenol
CID 83896218
6-(2-aminoethyl)-2-fluoro-3-methylsulfonylphenol
CID 117337806
3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol
CID 117468863
5-(2-piperazin-1-ylethyl)-2,3-dihydro-1H-inden-4-ol
CID 117368753
1-[2-(2-ethyl-5-fluorophenyl)ethyl]piperazine
CID 84798240
2-fluoro-6-[(1-hydroxycyclopropyl)methyl]-3-methylsulfonylphenol
CID 117404537
6-(2-amino-2-methylpropyl)-2-fluoro-3-methylsulfonylphenol
CID 117407300
2,4-difluoro-6-(2-piperazin-1-ylethyl)phenol
CID 115006371
1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine
CID 117497687

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol?
The IUPAC name of 2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol (CID 117487132) is 2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol.
What is the SMILES notation for 2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol?
The canonical SMILES for 2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol is CS(=O)(=O)c1ccc(CCN2CCNCC2)c(O)c1F.
What is the InChIKey of 2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol?
The InChIKey is XFOSEILFSQMMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-20(18,19)11-3-2-10(13(17)12(11)14)4-7-16-8-5-15-6-9-16/h2-3,15,17H,4-9H2,1H3.
What are the key properties of 2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol?
2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol has a molecular weight of 302.37 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol is sourced from PubChem (CID 117487132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).