(4S)-4-(difluoromethyl)-4-(2-fluorophenyl)-2-methyl-6-oxohexane-2-sulfinamide

C14H18F3NO2S — CID 140665067

IUPAC(4S)-4-(difluoromethyl)-4-(2-fluorophenyl)-2-methyl-6-oxohexane-2-sulfinamide
SMILESCC(C)(C[C@@](CC=O)(c1ccccc1F)C(F)F)S(N)=O
InChIInChI=1S/C14H18F3NO2S/c1-13(2,21(18)20)9-14(7-8-19,12(16)17)10-5-3-4-6-11(10)15/h3-6,8,12H,7,9,18H2,1-2H3/t14-,21?/m0/s1
InChIKeyZKOLRAPUIXOFLG-YXWRBFHGSA-N
MW321.36 g/mol
LogP2.71
Rot. Bonds7

About (4S)-4-(difluoromethyl)-4-(2-fluorophenyl)-2-methyl-6-oxohexane-2-sulfinamide

(4S)-4-(difluoromethyl)-4-(2-fluorophenyl)-2-methyl-6-oxohexane-2-sulfinamide (PubChem CID 140665067) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is (4S)-4-(difluoromethyl)-4-(2-fluorophenyl)-2-methyl-6-oxohexane-2-sulfinamide.

Molecular Properties

Compound Name(4S)-4-(difluoromethyl)-4-(2-fluorophenyl)-2-methyl-6-oxohexane-2-sulfinamide
PubChem CID140665067
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name(4S)-4-(difluoromethyl)-4-(2-fluorophenyl)-2-methyl-6-oxohexane-2-sulfinamide
SMILESCC(C)(C[C@@](CC=O)(c1ccccc1F)C(F)F)S(N)=O
InChIInChI=1S/C14H18F3NO2S/c1-13(2,21(18)20)9-14(7-8-19,12(16)17)10-5-3-4-6-11(10)15/h3-6,8,12H,7,9,18H2,1-2H3/t14-,21?/m0/s1
InChIKeyZKOLRAPUIXOFLG-YXWRBFHGSA-N
XLogP2.71
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.71
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

(R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 163710470
(4R)-5-[S-(1-cyanocyclopentyl)-N-methylsulfonimidoyl]-4-(2-fluorophenyl)-2,4-dimethylpentane-2-sulfinamide
CID 140846127
1,1-difluoro-2-(2-fluorophenyl)butan-2-amine
CID 112680130
2-fluoro-2-(2-fluorophenyl)propanal
CID 105434360
(4S)-4-[5-(difluoromethyl)-2-fluorophenyl]-2-methylpentane-2-sulfinamide
CID 140876931
N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 126733747
N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90302994
[4-(2-fluorophenyl)-2,4-dimethylpentan-2-yl] methanesulfonate
CID 143692255
3-fluoro-3-(2-fluorophenyl)-2,2-dimethylbutan-1-amine
CID 105466737
(R)-N-[(2S)-2-(2-fluorophenyl)pent-4-en-2-yl]-2-methylpropane-2-sulfinamide
CID 118399552
2-(2-fluorophenyl)-3-piperidin-1-ylbutan-2-amine
CID 43830514
(R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 118866341

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(difluoromethyl)-4-(2-fluorophenyl)-2-methyl-6-oxohexane-2-sulfinamide?
The IUPAC name of (4S)-4-(difluoromethyl)-4-(2-fluorophenyl)-2-methyl-6-oxohexane-2-sulfinamide (CID 140665067) is (4S)-4-(difluoromethyl)-4-(2-fluorophenyl)-2-methyl-6-oxohexane-2-sulfinamide.
What is the SMILES notation for (4S)-4-(difluoromethyl)-4-(2-fluorophenyl)-2-methyl-6-oxohexane-2-sulfinamide?
The canonical SMILES for (4S)-4-(difluoromethyl)-4-(2-fluorophenyl)-2-methyl-6-oxohexane-2-sulfinamide is CC(C)(C[C@@](CC=O)(c1ccccc1F)C(F)F)S(N)=O.
What is the InChIKey of (4S)-4-(difluoromethyl)-4-(2-fluorophenyl)-2-methyl-6-oxohexane-2-sulfinamide?
The InChIKey is ZKOLRAPUIXOFLG-YXWRBFHGSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-13(2,21(18)20)9-14(7-8-19,12(16)17)10-5-3-4-6-11(10)15/h3-6,8,12H,7,9,18H2,1-2H3/t14-,21?/m0/s1.
What are the key properties of (4S)-4-(difluoromethyl)-4-(2-fluorophenyl)-2-methyl-6-oxohexane-2-sulfinamide?
(4S)-4-(difluoromethyl)-4-(2-fluorophenyl)-2-methyl-6-oxohexane-2-sulfinamide has a molecular weight of 321.36 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(difluoromethyl)-4-(2-fluorophenyl)-2-methyl-6-oxohexane-2-sulfinamide is sourced from PubChem (CID 140665067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).