(NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide

C12H15FN2O3S — CID 59250642

IUPAC(NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@@](=O)C(C)(C)C)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H15FN2O3S/c1-8(14-19(18)12(2,3)4)10-7-9(15(16)17)5-6-11(10)13/h5-7H,1-4H3/b14-8+/t19-/m0/s1
InChIKeyKAEBKJXUYIZJGX-MOXPCZPISA-N
MW286.33 g/mol
LogP3.01
Rot. Bonds3

About (NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide

(NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 59250642) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is (NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID59250642
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name(NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@@](=O)C(C)(C)C)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H15FN2O3S/c1-8(14-19(18)12(2,3)4)10-7-9(15(16)17)5-6-11(10)13/h5-7H,1-4H3/b14-8+/t19-/m0/s1
InChIKeyKAEBKJXUYIZJGX-MOXPCZPISA-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

(R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide
CID 123291135
N-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 167473365
(R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 123956228
(NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 89211362
(NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 155265401
butylastatine;(NE)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]thiohydroxylamine
CID 144677804
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
N'-acetyl-2-fluoro-5-nitrobenzohydrazide
CID 61216707
2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide
CID 52804730
2-fluoro-5-nitrobenzenecarbothioyl chloride
CID 135379049
2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide
CID 123755024
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582

Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide (CID 59250642) is (NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N\[S@@](=O)C(C)(C)C)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is KAEBKJXUYIZJGX-MOXPCZPISA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-8(14-19(18)12(2,3)4)10-7-9(15(16)17)5-6-11(10)13/h5-7H,1-4H3/b14-8+/t19-/m0/s1.
What are the key properties of (NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[1-(2-fluoro-5-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 (NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 59250642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).