N-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide

C13H17F2NO2S — CID 111463782

IUPACN-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
SMILESCC(CO)CSC(C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C13H17F2NO2S/c1-8(6-17)7-19-9(2)13(18)16-12-4-3-10(14)5-11(12)15/h3-5,8-9,17H,6-7H2,1-2H3,(H,16,18)
InChIKeyMEALTPLSLPUFGO-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.65
Rot. Bonds6

About N-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide

N-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide (PubChem CID 111463782) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
PubChem CID111463782
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC NameN-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
SMILESCC(CO)CSC(C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C13H17F2NO2S/c1-8(6-17)7-19-9(2)13(18)16-12-4-3-10(14)5-11(12)15/h3-5,8-9,17H,6-7H2,1-2H3,(H,16,18)
InChIKeyMEALTPLSLPUFGO-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(5-fluoro-2-methylphenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide
CID 96566270
(2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide
CID 95968650
N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66105977
N-(2-amino-4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66103984
(2R)-N-(2,4-difluorophenyl)-2-(2,4-difluorophenyl)sulfanylpropanamide
CID 8975147
N-(2,4-difluorophenyl)-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propanamide
CID 46634104
(2R)-2-(4-chlorophenyl)sulfanyl-N-(2,4-difluorophenyl)propanamide
CID 887088
N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2947131
2-(2-benzhydryloxyethylsulfanyl)-N-(2,4-difluorophenyl)propanamide
CID 18290907
2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 17412417
N-(2,4-difluorophenyl)-2-methylpentanamide
CID 2904798
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 46634176

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide (CID 111463782) is N-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide is CC(CO)CSC(C)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
The InChIKey is MEALTPLSLPUFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-8(6-17)7-19-9(2)13(18)16-12-4-3-10(14)5-11(12)15/h3-5,8-9,17H,6-7H2,1-2H3,(H,16,18).
What are the key properties of N-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
N-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide has a molecular weight of 289.35 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide is sourced from PubChem (CID 111463782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).