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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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).