(R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

C14H18F3NO2S — CID 118866341

IUPAC(R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@](CF)(CC=O)c1cccc(F)c1F
InChIInChI=1S/C14H18F3NO2S/c1-13(2,3)21(20)18-14(9-15,7-8-19)10-5-4-6-11(16)12(10)17/h4-6,8,18H,7,9H2,1-3H3/t14-,21-/m1/s1
InChIKeyQQCXRRHYCDHHAO-SPLOXXLWSA-N
MW321.36 g/mol
LogP2.77
Rot. Bonds6

About (R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 118866341) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is (R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID118866341
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name(R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@](CF)(CC=O)c1cccc(F)c1F
InChIInChI=1S/C14H18F3NO2S/c1-13(2,3)21(20)18-14(9-15,7-8-19)10-5-4-6-11(16)12(10)17/h4-6,8,18H,7,9H2,1-3H3/t14-,21-/m1/s1
InChIKeyQQCXRRHYCDHHAO-SPLOXXLWSA-N
XLogP2.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373049
(R)-N-[(4Z)-2-(2,3-difluorophenyl)-4-(dimethylhydrazinylidene)-1,5,5,5-tetrafluoropentan-2-yl]-2-methylpropane-2-sulfinamide
CID 90372751
(R)-N-[(2S)-2-(2,3-difluorophenyl)-4-(dimethylhydrazinylidene)-1,5,5,5-tetrafluoropentan-2-yl]-2-methylpropane-2-sulfinamide
CID 123571737
N-[(2R,4Z)-2-(2,3-difluorophenyl)-4-(dimethylhydrazinylidene)-1,5,5,5-tetrafluoropentan-2-yl]-2-methylpropane-2-sulfinamide
CID 90372747
(R)-N-[(4E)-2-(2,3-difluorophenyl)-4-(dimethylhydrazinylidene)-1,5,5,5-tetrafluoropentan-2-yl]-2-methylpropane-2-sulfinamide
CID 86732220
(R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 126486674
(R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 163710470
(3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid
CID 126569884
2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
CID 121334358
N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90302994
N-[(2R,4S)-2-(2,3-difluorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373007
(R)-N-[(2S)-2-(2-fluorophenyl)pent-4-en-2-yl]-2-methylpropane-2-sulfinamide
CID 118399552

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (CID 118866341) is (R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@](CF)(CC=O)c1cccc(F)c1F.
What is the InChIKey of (R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is QQCXRRHYCDHHAO-SPLOXXLWSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-13(2,3)21(20)18-14(9-15,7-8-19)10-5-4-6-11(16)12(10)17/h4-6,8,18H,7,9H2,1-3H3/t14-,21-/m1/s1.
What are the key properties of (R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 321.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118866341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).