2-fluoro-6-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]phenol

C13H13FN2O3S — CID 115951096

IUPAC2-fluoro-6-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]phenol
SMILESCS(=O)(=O)c1ccc(NCc2cccc(F)c2O)cn1
InChIInChI=1S/C13H13FN2O3S/c1-20(18,19)12-6-5-10(8-16-12)15-7-9-3-2-4-11(14)13(9)17/h2-6,8,15,17H,7H2,1H3
InChIKeyJGSUZPZHIMRUGR-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.94
Rot. Bonds4

About 2-fluoro-6-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]phenol

2-fluoro-6-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]phenol (PubChem CID 115951096) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-fluoro-6-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-fluoro-6-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]phenol
PubChem CID115951096
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name2-fluoro-6-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]phenol
SMILESCS(=O)(=O)c1ccc(NCc2cccc(F)c2O)cn1
InChIInChI=1S/C13H13FN2O3S/c1-20(18,19)12-6-5-10(8-16-12)15-7-9-3-2-4-11(14)13(9)17/h2-6,8,15,17H,7H2,1H3
InChIKeyJGSUZPZHIMRUGR-UHFFFAOYSA-N
XLogP1.94
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-fluoro-6-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]phenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]phenol?
The IUPAC name of 2-fluoro-6-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]phenol (CID 115951096) is 2-fluoro-6-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 2-fluoro-6-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 2-fluoro-6-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]phenol is CS(=O)(=O)c1ccc(NCc2cccc(F)c2O)cn1.
What is the InChIKey of 2-fluoro-6-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]phenol?
The InChIKey is JGSUZPZHIMRUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c1-20(18,19)12-6-5-10(8-16-12)15-7-9-3-2-4-11(14)13(9)17/h2-6,8,15,17H,7H2,1H3.
What are the key properties of 2-fluoro-6-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]phenol?
2-fluoro-6-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]phenol has a molecular weight of 296.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 115951096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).