3-ethylsulfonyl-N'-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]-4-methylpyridine-2-carboximidamide

C16H16F3N3O4S2 — CID 150668157

IUPAC3-ethylsulfonyl-N'-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]-4-methylpyridine-2-carboximidamide
SMILESCCS(=O)(=O)c1c(C)ccnc1/C(N)=N/c1cc(S(=O)C(F)(F)F)ccc1O
InChIInChI=1S/C16H16F3N3O4S2/c1-3-28(25,26)14-9(2)6-7-21-13(14)15(20)22-11-8-10(4-5-12(11)23)27(24)16(17,18)19/h4-8,23H,3H2,1-2H3,(H2,20,22)
InChIKeyJFHVOXNTYOPKJB-UHFFFAOYSA-N
MW435.45 g/mol
LogP2.55
Rot. Bonds5

About 3-ethylsulfonyl-N'-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]-4-methylpyridine-2-carboximidamide

3-ethylsulfonyl-N'-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]-4-methylpyridine-2-carboximidamide (PubChem CID 150668157) has the molecular formula C16H16F3N3O4S2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 3-ethylsulfonyl-N'-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]-4-methylpyridine-2-carboximidamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N'-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]-4-methylpyridine-2-carboximidamide
PubChem CID150668157
Molecular FormulaC16H16F3N3O4S2
Molecular Weight435.45 g/mol
Exact Mass435.05
IUPAC Name3-ethylsulfonyl-N'-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]-4-methylpyridine-2-carboximidamide
SMILESCCS(=O)(=O)c1c(C)ccnc1/C(N)=N/c1cc(S(=O)C(F)(F)F)ccc1O
InChIInChI=1S/C16H16F3N3O4S2/c1-3-28(25,26)14-9(2)6-7-21-13(14)15(20)22-11-8-10(4-5-12(11)23)27(24)16(17,18)19/h4-8,23H,3H2,1-2H3,(H2,20,22)
InChIKeyJFHVOXNTYOPKJB-UHFFFAOYSA-N
XLogP2.55
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N'-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]-4-methylpyridine-2-carboximidamide?
The IUPAC name of 3-ethylsulfonyl-N'-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]-4-methylpyridine-2-carboximidamide (CID 150668157) is 3-ethylsulfonyl-N'-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]-4-methylpyridine-2-carboximidamide.
What is the SMILES notation for 3-ethylsulfonyl-N'-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]-4-methylpyridine-2-carboximidamide?
The canonical SMILES for 3-ethylsulfonyl-N'-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]-4-methylpyridine-2-carboximidamide is CCS(=O)(=O)c1c(C)ccnc1/C(N)=N/c1cc(S(=O)C(F)(F)F)ccc1O.
What is the InChIKey of 3-ethylsulfonyl-N'-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]-4-methylpyridine-2-carboximidamide?
The InChIKey is JFHVOXNTYOPKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4S2/c1-3-28(25,26)14-9(2)6-7-21-13(14)15(20)22-11-8-10(4-5-12(11)23)27(24)16(17,18)19/h4-8,23H,3H2,1-2H3,(H2,20,22).
What are the key properties of 3-ethylsulfonyl-N'-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]-4-methylpyridine-2-carboximidamide?
3-ethylsulfonyl-N'-[2-hydroxy-5-(trifluoromethylsulfinyl)phenyl]-4-methylpyridine-2-carboximidamide has a molecular weight of 435.45 g/mol, XLogP of 2.55, 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]-4-methylpyridine-2-carboximidamide is sourced from PubChem (CID 150668157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).