2-[(2-ethylsulfonylanilino)methyl]-6-fluorophenol

C15H16FNO3S — CID 115951450

IUPAC2-[(2-ethylsulfonylanilino)methyl]-6-fluorophenol
SMILESCCS(=O)(=O)c1ccccc1NCc1cccc(F)c1O
InChIInChI=1S/C15H16FNO3S/c1-2-21(19,20)14-9-4-3-8-13(14)17-10-11-6-5-7-12(16)15(11)18/h3-9,17-18H,2,10H2,1H3
InChIKeyGJWQNUQPLKAXRO-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.94
Rot. Bonds5

About 2-[(2-ethylsulfonylanilino)methyl]-6-fluorophenol

2-[(2-ethylsulfonylanilino)methyl]-6-fluorophenol (PubChem CID 115951450) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[(2-ethylsulfonylanilino)methyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[(2-ethylsulfonylanilino)methyl]-6-fluorophenol
PubChem CID115951450
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name2-[(2-ethylsulfonylanilino)methyl]-6-fluorophenol
SMILESCCS(=O)(=O)c1ccccc1NCc1cccc(F)c1O
InChIInChI=1S/C15H16FNO3S/c1-2-21(19,20)14-9-4-3-8-13(14)17-10-11-6-5-7-12(16)15(11)18/h3-9,17-18H,2,10H2,1H3
InChIKeyGJWQNUQPLKAXRO-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-ethylsulfonylanilino)methyl]-2-methylaniline
CID 103110760
2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol
CID 115951350
N-[(2,6-dichlorophenyl)methyl]-2-ethylsulfonylaniline
CID 43738191
2-fluoro-6-[(5-fluoro-2-methylanilino)methyl]phenol
CID 112606277
2-[(3-fluoro-2-iodoanilino)methyl]-6-methylphenol
CID 114258304
N-[4-[(3-fluoro-2-hydroxyphenyl)methylamino]phenyl]propanamide
CID 115951328
4-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbenzamide
CID 115951248
2-ethylsulfonyl-N-[(6-methyl-2-pyridinyl)methyl]aniline
CID 62307879
4-fluoro-3-[(3-fluoro-2-hydroxyphenyl)methylamino]benzamide
CID 115951237
2-fluoro-6-[(2-imidazol-1-ylanilino)methyl]phenol
CID 115951077
N-[(5-ethylfuran-2-yl)methyl]-2-ethylsulfonylaniline
CID 62346709
2-fluoro-6-[(1H-indazol-4-ylamino)methyl]phenol
CID 112606607

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylsulfonylanilino)methyl]-6-fluorophenol?
The IUPAC name of 2-[(2-ethylsulfonylanilino)methyl]-6-fluorophenol (CID 115951450) is 2-[(2-ethylsulfonylanilino)methyl]-6-fluorophenol.
What is the SMILES notation for 2-[(2-ethylsulfonylanilino)methyl]-6-fluorophenol?
The canonical SMILES for 2-[(2-ethylsulfonylanilino)methyl]-6-fluorophenol is CCS(=O)(=O)c1ccccc1NCc1cccc(F)c1O.
What is the InChIKey of 2-[(2-ethylsulfonylanilino)methyl]-6-fluorophenol?
The InChIKey is GJWQNUQPLKAXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-2-21(19,20)14-9-4-3-8-13(14)17-10-11-6-5-7-12(16)15(11)18/h3-9,17-18H,2,10H2,1H3.
What are the key properties of 2-[(2-ethylsulfonylanilino)methyl]-6-fluorophenol?
2-[(2-ethylsulfonylanilino)methyl]-6-fluorophenol has a molecular weight of 309.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylsulfonylanilino)methyl]-6-fluorophenol is sourced from PubChem (CID 115951450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).