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

C12H16BrFN2OS — CID 118670701

IUPAC(NE,R)-N-[1-(6-bromo-2-pyridinyl)-2-fluoropropylidene]-2-methylpropane-2-sulfinamide
SMILESCC(F)/C(=N/[S@](=O)C(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C12H16BrFN2OS/c1-8(14)11(16-18(17)12(2,3)4)9-6-5-7-10(13)15-9/h5-8H,1-4H3/b16-11-/t8?,18-/m1/s1
InChIKeyODMOILQKVRLLMY-WPKPHZDVSA-N
MW335.24 g/mol
LogP3.45
Rot. Bonds3

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

(NE,R)-N-[1-(6-bromo-2-pyridinyl)-2-fluoropropylidene]-2-methylpropane-2-sulfinamide (PubChem CID 118670701) has the molecular formula C12H16BrFN2OS and a molecular weight of 335.24 g/mol. Its IUPAC name is (NE,R)-N-[1-(6-bromo-2-pyridinyl)-2-fluoropropylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[1-(6-bromo-2-pyridinyl)-2-fluoropropylidene]-2-methylpropane-2-sulfinamide
PubChem CID118670701
Molecular FormulaC12H16BrFN2OS
Molecular Weight335.24 g/mol
Exact Mass334.02
IUPAC Name(NE,R)-N-[1-(6-bromo-2-pyridinyl)-2-fluoropropylidene]-2-methylpropane-2-sulfinamide
SMILESCC(F)/C(=N/[S@](=O)C(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C12H16BrFN2OS/c1-8(14)11(16-18(17)12(2,3)4)9-6-5-7-10(13)15-9/h5-8H,1-4H3/b16-11-/t8?,18-/m1/s1
InChIKeyODMOILQKVRLLMY-WPKPHZDVSA-N
XLogP3.45
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.45
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'}

Analyze (NE,R)-N-[1-(6-bromo-2-pyridinyl)-2-fluoropropylidene]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[1-(6-bromo-2-pyridinyl)-2-fluoropropylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[1-(6-bromo-2-pyridinyl)-2-fluoropropylidene]-2-methylpropane-2-sulfinamide (CID 118670701) is (NE,R)-N-[1-(6-bromo-2-pyridinyl)-2-fluoropropylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[1-(6-bromo-2-pyridinyl)-2-fluoropropylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[1-(6-bromo-2-pyridinyl)-2-fluoropropylidene]-2-methylpropane-2-sulfinamide is CC(F)/C(=N/[S@](=O)C(C)(C)C)c1cccc(Br)n1.
What is the InChIKey of (NE,R)-N-[1-(6-bromo-2-pyridinyl)-2-fluoropropylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is ODMOILQKVRLLMY-WPKPHZDVSA-N. The full InChI is InChI=1S/C12H16BrFN2OS/c1-8(14)11(16-18(17)12(2,3)4)9-6-5-7-10(13)15-9/h5-8H,1-4H3/b16-11-/t8?,18-/m1/s1.
What are the key properties of (NE,R)-N-[1-(6-bromo-2-pyridinyl)-2-fluoropropylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[1-(6-bromo-2-pyridinyl)-2-fluoropropylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 335.24 g/mol, XLogP of 3.45, 3 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-2-pyridinyl)-2-fluoropropylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118670701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).