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

C12H17FN2O3S — CID 117465783

IUPAC2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol
SMILESCS(=O)(=O)c1ccc(CN2CCNCC2)c(O)c1F
InChIInChI=1S/C12H17FN2O3S/c1-19(17,18)10-3-2-9(12(16)11(10)13)8-15-6-4-14-5-7-15/h2-3,14,16H,4-8H2,1H3
InChIKeyGXGIUUMZSBSKOC-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.34
Rot. Bonds3

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

2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol (PubChem CID 117465783) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol.

Molecular Properties

Compound Name2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol
PubChem CID117465783
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol
SMILESCS(=O)(=O)c1ccc(CN2CCNCC2)c(O)c1F
InChIInChI=1S/C12H17FN2O3S/c1-19(17,18)10-3-2-9(12(16)11(10)13)8-15-6-4-14-5-7-15/h2-3,14,16H,4-8H2,1H3
InChIKeyGXGIUUMZSBSKOC-UHFFFAOYSA-N
XLogP0.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol
CID 117487132
3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol
CID 117465784
4-(piperazin-1-ylmethyl)benzene-1,2,3-triol
CID 12900434
2-fluoro-6-[(1-hydroxycyclopropyl)methyl]-3-methylsulfonylphenol
CID 117404537
6-(2-amino-2-methylpropyl)-2-fluoro-3-methylsulfonylphenol
CID 117407300
3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol
CID 117358874
6-fluoro-2-methoxy-3-(piperazin-1-ylmethyl)phenol
CID 117353436
5-methyl-2-(piperazin-1-ylmethyl)phenol
CID 82610699
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117468898
1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 117488144
1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine
CID 117424869
1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine
CID 84814024

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol?
The IUPAC name of 2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol (CID 117465783) is 2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol.
What is the SMILES notation for 2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol?
The canonical SMILES for 2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol is CS(=O)(=O)c1ccc(CN2CCNCC2)c(O)c1F.
What is the InChIKey of 2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol?
The InChIKey is GXGIUUMZSBSKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-19(17,18)10-3-2-9(12(16)11(10)13)8-15-6-4-14-5-7-15/h2-3,14,16H,4-8H2,1H3.
What are the key properties of 2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol?
2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol has a molecular weight of 288.34 g/mol, XLogP of 0.34, 3 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-(piperazin-1-ylmethyl)phenol is sourced from PubChem (CID 117465783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).