(NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide

C11H14BrFN2OS — CID 89095383

IUPAC(NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1nc(Br)ccc1F
InChIInChI=1S/C11H14BrFN2OS/c1-7(15-17(16)11(2,3)4)10-8(13)5-6-9(12)14-10/h5-6H,1-4H3/b15-7+/t17-/m1/s1
InChIKeyZIYLNSLTIAAEDA-SXKJYUOZSA-N
MW321.22 g/mol
LogP3.25
Rot. Bonds2

About (NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 89095383) has the molecular formula C11H14BrFN2OS and a molecular weight of 321.22 g/mol. Its IUPAC name is (NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID89095383
Molecular FormulaC11H14BrFN2OS
Molecular Weight321.22 g/mol
Exact Mass320.00
IUPAC Name(NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1nc(Br)ccc1F
InChIInChI=1S/C11H14BrFN2OS/c1-7(15-17(16)11(2,3)4)10-8(13)5-6-9(12)14-10/h5-6H,1-4H3/b15-7+/t17-/m1/s1
InChIKeyZIYLNSLTIAAEDA-SXKJYUOZSA-N
XLogP3.25
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide (CID 89095383) is (NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N\[S@](=O)C(C)(C)C)c1nc(Br)ccc1F.
What is the InChIKey of (NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is ZIYLNSLTIAAEDA-SXKJYUOZSA-N. The full InChI is InChI=1S/C11H14BrFN2OS/c1-7(15-17(16)11(2,3)4)10-8(13)5-6-9(12)14-10/h5-6H,1-4H3/b15-7+/t17-/m1/s1.
What are the key properties of (NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 321.22 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[1-(6-bromo-3-fluoro-2-pyridinyl)ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 89095383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).