(2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methyl-3-methylsulfanylpropanamide

C14H19F2NO2S — CID 96549103

IUPAC(2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methyl-3-methylsulfanylpropanamide
SMILESCSC[C@@H](C)C(=O)NC[C@@](C)(O)c1ccc(F)cc1F
InChIInChI=1S/C14H19F2NO2S/c1-9(7-20-3)13(18)17-8-14(2,19)11-5-4-10(15)6-12(11)16/h4-6,9,19H,7-8H2,1-3H3,(H,17,18)/t9-,14-/m1/s1
InChIKeySOTWKQVXNUKSDC-YMTOWFKASA-N
MW303.37 g/mol
LogP2.29
Rot. Bonds6

About (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methyl-3-methylsulfanylpropanamide

(2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methyl-3-methylsulfanylpropanamide (PubChem CID 96549103) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methyl-3-methylsulfanylpropanamide
PubChem CID96549103
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC Name(2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methyl-3-methylsulfanylpropanamide
SMILESCSC[C@@H](C)C(=O)NC[C@@](C)(O)c1ccc(F)cc1F
InChIInChI=1S/C14H19F2NO2S/c1-9(7-20-3)13(18)17-8-14(2,19)11-5-4-10(15)6-12(11)16/h4-6,9,19H,7-8H2,1-3H3,(H,17,18)/t9-,14-/m1/s1
InChIKeySOTWKQVXNUKSDC-YMTOWFKASA-N
XLogP2.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methylpropanamide
CID 111335414
1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-(4-fluoro-2-methylphenyl)urea
CID 111335598
4-acetamido-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]benzamide
CID 96549083
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-propylsulfanylacetamide
CID 111335334
cis-(1R,2S)-2-[[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125132235
2-(4-chlorophenyl)-N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]acetamide
CID 111335471
1-(1-cyclobutylethyl)-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]urea
CID 109491044
N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-6-methylpyridine-2-carboxamide
CID 95627816
1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 111334647
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]cyclohex-3-ene-1-carboxamide
CID 111335363
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-hydroxy-4-methylbenzamide
CID 110014829
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 111335296

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methyl-3-methylsulfanylpropanamide?
The IUPAC name of (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methyl-3-methylsulfanylpropanamide (CID 96549103) is (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methyl-3-methylsulfanylpropanamide is CSC[C@@H](C)C(=O)NC[C@@](C)(O)c1ccc(F)cc1F.
What is the InChIKey of (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methyl-3-methylsulfanylpropanamide?
The InChIKey is SOTWKQVXNUKSDC-YMTOWFKASA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-9(7-20-3)13(18)17-8-14(2,19)11-5-4-10(15)6-12(11)16/h4-6,9,19H,7-8H2,1-3H3,(H,17,18)/t9-,14-/m1/s1.
What are the key properties of (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methyl-3-methylsulfanylpropanamide?
(2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methyl-3-methylsulfanylpropanamide has a molecular weight of 303.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 96549103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).