(NE,R)-N-[1-(2-fluoro-5-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide

C13H18FNOS — CID 58377105

IUPAC(NE,R)-N-[1-(2-fluoro-5-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1cc(C)ccc1F
InChIInChI=1S/C13H18FNOS/c1-9-6-7-12(14)11(8-9)10(2)15-17(16)13(3,4)5/h6-8H,1-5H3/b15-10+/t17-/m1/s1
InChIKeyZVDNVNLIZFBGIY-IUYQLWOBSA-N
MW255.36 g/mol
LogP3.41
Rot. Bonds2

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

(NE,R)-N-[1-(2-fluoro-5-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 58377105) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is (NE,R)-N-[1-(2-fluoro-5-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[1-(2-fluoro-5-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID58377105
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name(NE,R)-N-[1-(2-fluoro-5-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1cc(C)ccc1F
InChIInChI=1S/C13H18FNOS/c1-9-6-7-12(14)11(8-9)10(2)15-17(16)13(3,4)5/h6-8H,1-5H3/b15-10+/t17-/m1/s1
InChIKeyZVDNVNLIZFBGIY-IUYQLWOBSA-N
XLogP3.41
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Negative control for A-079
CID 87522699
(NE)-N-[(4-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 17748530
(NE,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide
CID 46188500
(NE,R)-N-[1-(2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 87126802
(NE)-N-[(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 89500889
(NE,R)-2-methyl-N-(2,2,2-trifluoro-1-phenylethylidene)propane-2-sulfinamide
CID 11637674
(NE,R)-2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide
CID 16083440
3-(4-Fluorophenyl)-4,5-dihydro-1,2-thiazole 1,1-dioxide
CID 44222549
(NE,S)-2-methyl-N-(2,2,2-trifluoro-1-phenylethylidene)propane-2-sulfinamide
CID 60150007
(NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide
CID 135077946
(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide
CID 135077950
(NE,R)-N-[(4-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 135079230

Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[1-(2-fluoro-5-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[1-(2-fluoro-5-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide (CID 58377105) is (NE,R)-N-[1-(2-fluoro-5-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[1-(2-fluoro-5-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[1-(2-fluoro-5-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N\[S@](=O)C(C)(C)C)c1cc(C)ccc1F.
What is the InChIKey of (NE,R)-N-[1-(2-fluoro-5-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is ZVDNVNLIZFBGIY-IUYQLWOBSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-9-6-7-12(14)11(8-9)10(2)15-17(16)13(3,4)5/h6-8H,1-5H3/b15-10+/t17-/m1/s1.
What are the key properties of (NE,R)-N-[1-(2-fluoro-5-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[1-(2-fluoro-5-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 255.36 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[1-(2-fluoro-5-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 58377105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).