(R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide

C12H15FN2O3S — CID 123956228

IUPAC(R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(=N[S@](=O)C(C)(C)C)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O3S/c1-8(14-19(18)12(2,3)4)9-5-6-10(13)11(7-9)15(16)17/h5-7H,1-4H3/t19-/m1/s1
InChIKeyHMLCLBUBZOZJHW-LJQANCHMSA-N
MW286.33 g/mol
LogP3.01
Rot. Bonds3

About (R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide

(R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 123956228) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is (R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID123956228
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name(R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(=N[S@](=O)C(C)(C)C)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O3S/c1-8(14-19(18)12(2,3)4)9-5-6-10(13)11(7-9)15(16)17/h5-7H,1-4H3/t19-/m1/s1
InChIKeyHMLCLBUBZOZJHW-LJQANCHMSA-N
XLogP3.01
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 59250642
(NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide
CID 126539506
2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide
CID 123755024
(NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 89211362
(R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 123818887
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180498
N-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 167473365
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
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
(NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide
CID 138750553
(NE,S)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide
CID 51063977

Frequently Asked Questions

What is the IUPAC name of (R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide (CID 123956228) is (R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide is CC(=N[S@](=O)C(C)(C)C)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of (R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is HMLCLBUBZOZJHW-LJQANCHMSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-8(14-19(18)12(2,3)4)9-5-6-10(13)11(7-9)15(16)17/h5-7H,1-4H3/t19-/m1/s1.
What are the key properties of (R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
(R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 286.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 123956228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).