(R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

C14H18F3NO2S — CID 163710470

IUPAC(R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@](CC=O)(c1ccccc1F)C(F)F
InChIInChI=1S/C14H18F3NO2S/c1-13(2,3)21(20)18-14(8-9-19,12(16)17)10-6-4-5-7-11(10)15/h4-7,9,12,18H,8H2,1-3H3/t14-,21+/m0/s1
InChIKeyKITYZFRHYJGWGN-LHSJRXKWSA-N
MW321.36 g/mol
LogP2.93
Rot. Bonds6

About (R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 163710470) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is (R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID163710470
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name(R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@](CC=O)(c1ccccc1F)C(F)F
InChIInChI=1S/C14H18F3NO2S/c1-13(2,3)21(20)18-14(8-9-19,12(16)17)10-6-4-5-7-11(10)15/h4-7,9,12,18H,8H2,1-3H3/t14-,21+/m0/s1
InChIKeyKITYZFRHYJGWGN-LHSJRXKWSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (CID 163710470) is (R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@](CC=O)(c1ccccc1F)C(F)F.
What is the InChIKey of (R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is KITYZFRHYJGWGN-LHSJRXKWSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-13(2,3)21(20)18-14(8-9-19,12(16)17)10-6-4-5-7-11(10)15/h4-7,9,12,18H,8H2,1-3H3/t14-,21+/m0/s1.
What are the key properties of (R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 321.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163710470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).