(NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide

C16H22F3NO2S — CID 138750901

IUPAC(NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1cccc(C(F)(F)C(C)(C)O)c1F
InChIInChI=1S/C16H22F3NO2S/c1-10(20-23(22)14(2,3)4)11-8-7-9-12(13(11)17)16(18,19)15(5,6)21/h7-9,21H,1-6H3/b20-10+/t23-/m1/s1
InChIKeyXCROVPBZHOVARM-LICXLWGISA-N
MW349.42 g/mol
LogP3.96
Rot. Bonds4

About (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 138750901) has the molecular formula C16H22F3NO2S and a molecular weight of 349.42 g/mol. Its IUPAC name is (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID138750901
Molecular FormulaC16H22F3NO2S
Molecular Weight349.42 g/mol
Exact Mass349.13
IUPAC Name(NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1cccc(C(F)(F)C(C)(C)O)c1F
InChIInChI=1S/C16H22F3NO2S/c1-10(20-23(22)14(2,3)4)11-8-7-9-12(13(11)17)16(18,19)15(5,6)21/h7-9,21H,1-6H3/b20-10+/t23-/m1/s1
InChIKeyXCROVPBZHOVARM-LICXLWGISA-N
XLogP3.96
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide (CID 138750901) is (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N\[S@](=O)C(C)(C)C)c1cccc(C(F)(F)C(C)(C)O)c1F.
What is the InChIKey of (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is XCROVPBZHOVARM-LICXLWGISA-N. The full InChI is InChI=1S/C16H22F3NO2S/c1-10(20-23(22)14(2,3)4)11-8-7-9-12(13(11)17)16(18,19)15(5,6)21/h7-9,21H,1-6H3/b20-10+/t23-/m1/s1.
What are the key properties of (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 349.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 138750901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).