N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide

C16H24F3NO2S — CID 162452444

IUPACN-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(NS(=O)C(C)(C)C)c1cccc(C(F)(F)C(C)(C)O)c1F
InChIInChI=1S/C16H24F3NO2S/c1-10(20-23(22)14(2,3)4)11-8-7-9-12(13(11)17)16(18,19)15(5,6)21/h7-10,20-21H,1-6H3
InChIKeyFDHKJTNNQXNCLU-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.80
Rot. Bonds5

About N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide

N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 162452444) has the molecular formula C16H24F3NO2S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID162452444
Molecular FormulaC16H24F3NO2S
Molecular Weight351.43 g/mol
Exact Mass351.15
IUPAC NameN-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(NS(=O)C(C)(C)C)c1cccc(C(F)(F)C(C)(C)O)c1F
InChIInChI=1S/C16H24F3NO2S/c1-10(20-23(22)14(2,3)4)11-8-7-9-12(13(11)17)16(18,19)15(5,6)21/h7-10,20-21H,1-6H3
InChIKeyFDHKJTNNQXNCLU-UHFFFAOYSA-N
XLogP3.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-N-[(E,1S,2R)-2-hydroxy-3-methyl-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 134949930
(R)-2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)-2-phenylpropyl]propane-2-sulfinamide
CID 134949932
(R)-N-[(E,1S,2R)-2-hydroxy-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 134950060
(R)-2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(3-methylphenyl)-2-phenylpropyl]propane-2-sulfinamide
CID 134966310
(R)-N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 134967721
(R)-N-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxy-3-methylbutyl]-2-methylpropane-2-sulfinamide
CID 135000448
(R)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 135005358
(R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 135005490
(R)-2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1,2-diphenylpropyl]propane-2-sulfinamide
CID 139042281
(R)-2-methyl-N-((2S,4S)-1,5,5,5-tetrafluoro-2-(2-fluoro-3-methylphenyl)-4-hydroxypentan-2-yl)propane-2-sulfinamide
CID 86732258
1-[3-(1-Aminopropyl)-5-(trifluoromethyl)phenyl]propan-2-ol
CID 90023888
2-methyl-N-[(2S,4S)-1,5,5,5-tetrafluoro-2-(2-fluoro-3-methylphenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide
CID 90373036

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide (CID 162452444) is N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide is CC(NS(=O)C(C)(C)C)c1cccc(C(F)(F)C(C)(C)O)c1F.
What is the InChIKey of N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is FDHKJTNNQXNCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO2S/c1-10(20-23(22)14(2,3)4)11-8-7-9-12(13(11)17)16(18,19)15(5,6)21/h7-10,20-21H,1-6H3.
What are the key properties of N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide?
N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 351.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162452444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).