5-[[4-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pyridine-3-sulfinate

C22H19F3N3O4S- — CID 71286342

IUPAC5-[[4-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pyridine-3-sulfinate
SMILESCC(C)(C)c1ccc(C(=O)Nc2cncc(S(=O)[O-])c2)c(Oc2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H20F3N3O4S/c1-21(2,3)13-7-8-16(20(29)27-14-10-15(33(30)31)12-26-11-14)17(9-13)32-19-6-4-5-18(28-19)22(23,24)25/h4-12H,1-3H3,(H,27,29)(H,30,31)/p-1
InChIKeyJNCYRGSYDCOTKM-UHFFFAOYSA-M
MW478.47 g/mol
LogP5.08
Rot. Bonds5

About 5-[[4-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pyridine-3-sulfinate

5-[[4-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pyridine-3-sulfinate (PubChem CID 71286342) has the molecular formula C22H19F3N3O4S- and a molecular weight of 478.47 g/mol. Its IUPAC name is 5-[[4-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pyridine-3-sulfinate.

Molecular Properties

Compound Name5-[[4-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pyridine-3-sulfinate
PubChem CID71286342
Molecular FormulaC22H19F3N3O4S-
Molecular Weight478.47 g/mol
Exact Mass478.11
IUPAC Name5-[[4-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pyridine-3-sulfinate
SMILESCC(C)(C)c1ccc(C(=O)Nc2cncc(S(=O)[O-])c2)c(Oc2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H20F3N3O4S/c1-21(2,3)13-7-8-16(20(29)27-14-10-15(33(30)31)12-26-11-14)17(9-13)32-19-6-4-5-18(28-19)22(23,24)25/h4-12H,1-3H3,(H,27,29)(H,30,31)/p-1
InChIKeyJNCYRGSYDCOTKM-UHFFFAOYSA-M
XLogP5.08
TPSA104.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pyridine-3-sulfinate?
The IUPAC name of 5-[[4-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pyridine-3-sulfinate (CID 71286342) is 5-[[4-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pyridine-3-sulfinate.
What is the SMILES notation for 5-[[4-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pyridine-3-sulfinate?
The canonical SMILES for 5-[[4-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pyridine-3-sulfinate is CC(C)(C)c1ccc(C(=O)Nc2cncc(S(=O)[O-])c2)c(Oc2cccc(C(F)(F)F)n2)c1.
What is the InChIKey of 5-[[4-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pyridine-3-sulfinate?
The InChIKey is JNCYRGSYDCOTKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20F3N3O4S/c1-21(2,3)13-7-8-16(20(29)27-14-10-15(33(30)31)12-26-11-14)17(9-13)32-19-6-4-5-18(28-19)22(23,24)25/h4-12H,1-3H3,(H,27,29)(H,30,31)/p-1.
What are the key properties of 5-[[4-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pyridine-3-sulfinate?
5-[[4-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pyridine-3-sulfinate has a molecular weight of 478.47 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pyridine-3-sulfinate is sourced from PubChem (CID 71286342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).