3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol

C12H17FN2O3S — CID 117465784

IUPAC3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol
SMILESCS(=O)(=O)c1c(O)ccc(CN2CCNCC2)c1F
InChIInChI=1S/C12H17FN2O3S/c1-19(17,18)12-10(16)3-2-9(11(12)13)8-15-6-4-14-5-7-15/h2-3,14,16H,4-8H2,1H3
InChIKeyYRASPBKOPQLLKG-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.34
Rot. Bonds3

About 3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol

3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol (PubChem CID 117465784) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol.

Molecular Properties

Compound Name3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol
PubChem CID117465784
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol
SMILESCS(=O)(=O)c1c(O)ccc(CN2CCNCC2)c1F
InChIInChI=1S/C12H17FN2O3S/c1-19(17,18)12-10(16)3-2-9(11(12)13)8-15-6-4-14-5-7-15/h2-3,14,16H,4-8H2,1H3
InChIKeyYRASPBKOPQLLKG-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

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Related Compounds

2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol
CID 117465783
2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol
CID 117487132
4-(piperazin-1-ylmethyl)benzene-1,2,3-triol
CID 12900434
5-methyl-2-(piperazin-1-ylmethyl)phenol
CID 82610699
3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol
CID 117463664
4-(2-amino-2-methylpropyl)-3-fluoro-2-methylsulfonylphenol
CID 117407301
4-(piperazin-1-ylmethyl)naphthalen-1-ol
CID 82263156
1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine
CID 117424869
1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 117488144
4-methoxy-2-(1,4,7-triazonan-1-ylmethyl)phenol
CID 165144364
1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine
CID 84814024
4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol
CID 61057832

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol?
The IUPAC name of 3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol (CID 117465784) is 3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol.
What is the SMILES notation for 3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol?
The canonical SMILES for 3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol is CS(=O)(=O)c1c(O)ccc(CN2CCNCC2)c1F.
What is the InChIKey of 3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol?
The InChIKey is YRASPBKOPQLLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-19(17,18)12-10(16)3-2-9(11(12)13)8-15-6-4-14-5-7-15/h2-3,14,16H,4-8H2,1H3.
What are the key properties of 3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol?
3-fluoro-2-methylsulfonyl-4-(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 3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol is sourced from PubChem (CID 117465784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).