(NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide

C14H19F2NO2S — CID 153283559

IUPAC(NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1cccc(C(F)(F)CO)c1
InChIInChI=1S/C14H19F2NO2S/c1-10(17-20(19)13(2,3)4)11-6-5-7-12(8-11)14(15,16)9-18/h5-8,18H,9H2,1-4H3/b17-10+/t20-/m1/s1
InChIKeyLTIMJQCQURMMKP-OTJDAXFFSA-N
MW303.37 g/mol
LogP3.04
Rot. Bonds4

About (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 153283559) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID153283559
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC Name(NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1cccc(C(F)(F)CO)c1
InChIInChI=1S/C14H19F2NO2S/c1-10(17-20(19)13(2,3)4)11-6-5-7-12(8-11)14(15,16)9-18/h5-8,18H,9H2,1-4H3/b17-10+/t20-/m1/s1
InChIKeyLTIMJQCQURMMKP-OTJDAXFFSA-N
XLogP3.04
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide
CID 138750553
(S)-N-[1-(3-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 131748352
tert-butyl 3-[2-[3-[(Z)-N-[(S)-tert-butylsulfinyl]-C-methylcarbonimidoyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate
CID 169313694
(R)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 129382914
(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 11492289
N-[1-(3,5-dichlorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 142732732
(NE,S)-N-[1-(3,5-dichlorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 118110610
(NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 167376084
N-[1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfonamide
CID 174222523
1-[3-(1,1,2-trifluoroethyl)phenyl]ethanone
CID 70664342
(NE,S)-N-(1-dibenzofuran-2-ylethylidene)-2-methylpropane-2-sulfinamide
CID 170789345
(NZ,R)-N-[1-(2,3-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 90373303

Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide (CID 153283559) is (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N\[S@](=O)C(C)(C)C)c1cccc(C(F)(F)CO)c1.
What is the InChIKey of (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is LTIMJQCQURMMKP-OTJDAXFFSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-10(17-20(19)13(2,3)4)11-6-5-7-12(8-11)14(15,16)9-18/h5-8,18H,9H2,1-4H3/b17-10+/t20-/m1/s1.
What are the key properties of (NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 303.37 g/mol, XLogP of 3.04, 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-hydroxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 153283559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).