4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol

C12H17FN2O3S — CID 103947498

IUPAC4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
SMILESCS(=O)(=O)N1CCN(Cc2cc(F)ccc2O)CC1
InChIInChI=1S/C12H17FN2O3S/c1-19(17,18)15-6-4-14(5-7-15)9-10-8-11(13)2-3-12(10)16/h2-3,8,16H,4-7,9H2,1H3
InChIKeyXYPPSINVTLPQBO-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.61
Rot. Bonds3

About 4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol

4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol (PubChem CID 103947498) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
PubChem CID103947498
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
SMILESCS(=O)(=O)N1CCN(Cc2cc(F)ccc2O)CC1
InChIInChI=1S/C12H17FN2O3S/c1-19(17,18)15-6-4-14(5-7-15)9-10-8-11(13)2-3-12(10)16/h2-3,8,16H,4-7,9H2,1H3
InChIKeyXYPPSINVTLPQBO-UHFFFAOYSA-N
XLogP0.61
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol
CID 102417416
5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
CID 82979792
4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
CID 46840136
4-fluoro-2-[[3-[(5-fluoro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
CID 71535785
[2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine
CID 107113381
5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol
CID 27073706
4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol
CID 107701911
1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 22204940
4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol
CID 104872388
2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-fluorophenol
CID 113356760
4-fluoro-2-[(2-methylmorpholin-4-yl)methyl]phenol
CID 103947504
4-fluoro-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]phenol
CID 104869103

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol (CID 103947498) is 4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol is CS(=O)(=O)N1CCN(Cc2cc(F)ccc2O)CC1.
What is the InChIKey of 4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol?
The InChIKey is XYPPSINVTLPQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-19(17,18)15-6-4-14(5-7-15)9-10-8-11(13)2-3-12(10)16/h2-3,8,16H,4-7,9H2,1H3.
What are the key properties of 4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol?
4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol has a molecular weight of 288.34 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 103947498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).