3-ethylsulfonyl-N-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide;hydrochloride

C15H14ClF3N2O5S2 — CID 118609545

IUPAC3-ethylsulfonyl-N-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide;hydrochloride
SMILESCCS(=O)(=O)c1cccnc1C(=O)Nc1cc(S(=O)C(F)(F)F)ccc1O.Cl
InChIInChI=1S/C15H13F3N2O5S2.ClH/c1-2-27(24,25)12-4-3-7-19-13(12)14(22)20-10-8-9(5-6-11(10)21)26(23)15(16,17)18;/h3-8,21H,2H2,1H3,(H,20,22);1H
InChIKeyIMZPRAFCWNSITI-UHFFFAOYSA-N
MW458.87 g/mol
LogP2.88
Rot. Bonds5

About 3-ethylsulfonyl-N-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide;hydrochloride

3-ethylsulfonyl-N-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide;hydrochloride (PubChem CID 118609545) has the molecular formula C15H14ClF3N2O5S2 and a molecular weight of 458.87 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-ethylsulfonyl-N-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide;hydrochloride
PubChem CID118609545
Molecular FormulaC15H14ClF3N2O5S2
Molecular Weight458.87 g/mol
Exact Mass458.00
IUPAC Name3-ethylsulfonyl-N-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide;hydrochloride
SMILESCCS(=O)(=O)c1cccnc1C(=O)Nc1cc(S(=O)C(F)(F)F)ccc1O.Cl
InChIInChI=1S/C15H13F3N2O5S2.ClH/c1-2-27(24,25)12-4-3-7-19-13(12)14(22)20-10-8-9(5-6-11(10)21)26(23)15(16,17)18;/h3-8,21H,2H2,1H3,(H,20,22);1H
InChIKeyIMZPRAFCWNSITI-UHFFFAOYSA-N
XLogP2.88
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.87
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide;hydrochloride?
The IUPAC name of 3-ethylsulfonyl-N-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide;hydrochloride (CID 118609545) is 3-ethylsulfonyl-N-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-ethylsulfonyl-N-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-ethylsulfonyl-N-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide;hydrochloride is CCS(=O)(=O)c1cccnc1C(=O)Nc1cc(S(=O)C(F)(F)F)ccc1O.Cl.
What is the InChIKey of 3-ethylsulfonyl-N-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide;hydrochloride?
The InChIKey is IMZPRAFCWNSITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O5S2.ClH/c1-2-27(24,25)12-4-3-7-19-13(12)14(22)20-10-8-9(5-6-11(10)21)26(23)15(16,17)18;/h3-8,21H,2H2,1H3,(H,20,22);1H.
What are the key properties of 3-ethylsulfonyl-N-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide;hydrochloride?
3-ethylsulfonyl-N-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide;hydrochloride has a molecular weight of 458.87 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 118609545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).