N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

C15H21F2NO2S — CID 90302994

IUPACN-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](C)(c1ccccc1F)[C@@](C)(F)C=O
InChIInChI=1S/C15H21F2NO2S/c1-13(2,3)21(20)18-15(5,14(4,17)10-19)11-8-6-7-9-12(11)16/h6-10,18H,1-5H3/t14-,15+,21?/m0/s1
InChIKeyQFCXBMGFPPJYKA-ZOMUKPOZSA-N
MW317.40 g/mol
LogP3.02
Rot. Bonds5

About N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 90302994) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID90302994
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC NameN-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](C)(c1ccccc1F)[C@@](C)(F)C=O
InChIInChI=1S/C15H21F2NO2S/c1-13(2,3)21(20)18-15(5,14(4,17)10-19)11-8-6-7-9-12(11)16/h6-10,18H,1-5H3/t14-,15+,21?/m0/s1
InChIKeyQFCXBMGFPPJYKA-ZOMUKPOZSA-N
XLogP3.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.02
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 N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide (CID 90302994) is N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@](C)(c1ccccc1F)[C@@](C)(F)C=O.
What is the InChIKey of N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is QFCXBMGFPPJYKA-ZOMUKPOZSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-13(2,3)21(20)18-15(5,14(4,17)10-19)11-8-6-7-9-12(11)16/h6-10,18H,1-5H3/t14-,15+,21?/m0/s1.
What are the key properties of N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 317.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90302994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).