(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-5-hydroxy-2-methyl-3-phenylpentan-2-yl]propane-2-sulfinamide

C16H24F3NO2S — CID 139193299

IUPAC(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-5-hydroxy-2-methyl-3-phenylpentan-2-yl]propane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@](C)([C@H](CCO)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H24F3NO2S/c1-14(2,3)23(22)20-15(4,16(17,18)19)13(10-11-21)12-8-6-5-7-9-12/h5-9,13,20-21H,10-11H2,1-4H3/t13-,15-,23+/m1/s1
InChIKeyKWBVGXHZLSBHBY-NHBFPYQTSA-N
MW351.43 g/mol
LogP3.53
Rot. Bonds6

About (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-5-hydroxy-2-methyl-3-phenylpentan-2-yl]propane-2-sulfinamide

(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-5-hydroxy-2-methyl-3-phenylpentan-2-yl]propane-2-sulfinamide (PubChem CID 139193299) has the molecular formula C16H24F3NO2S and a molecular weight of 351.43 g/mol. Its IUPAC name is (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-5-hydroxy-2-methyl-3-phenylpentan-2-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-5-hydroxy-2-methyl-3-phenylpentan-2-yl]propane-2-sulfinamide
PubChem CID139193299
Molecular FormulaC16H24F3NO2S
Molecular Weight351.43 g/mol
Exact Mass351.15
IUPAC Name(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-5-hydroxy-2-methyl-3-phenylpentan-2-yl]propane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@](C)([C@H](CCO)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H24F3NO2S/c1-14(2,3)23(22)20-15(4,16(17,18)19)13(10-11-21)12-8-6-5-7-9-12/h5-9,13,20-21H,10-11H2,1-4H3/t13-,15-,23+/m1/s1
InChIKeyKWBVGXHZLSBHBY-NHBFPYQTSA-N
XLogP3.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-2-methyl-N-[(2S,4R)-5,5,5-trifluoro-2-(2-fluorophenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide
CID 71663326
(S)-2-methyl-N-[(2S)-1,1,1-trifluoro-5-hydroxy-2-phenylpentan-2-yl]propane-2-sulfinamide
CID 139193293
N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]methanesulfonamide
CID 69436440
N-[2-(4-fluorophenyl)-4-hydroxybutyl]methanesulfonamide
CID 69436442
(R)-N-[(2S,3S)-1,3-difluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 70847687
(R)-N-[(2S,3R)-1,3-difluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 70847688
(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]propane-2-sulfinamide
CID 71112759
(S)-N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 71261567
(S)-N-[(3R)-2,2-difluoro-3-(2-fluorophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide
CID 71261568
(R)-2-methyl-N-[(2S,4S)-5,5,5-trifluoro-2-(2-fluorophenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide
CID 71663327
2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]propane-2-sulfinamide
CID 78012071
N-[3-fluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 78056402

Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-5-hydroxy-2-methyl-3-phenylpentan-2-yl]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-5-hydroxy-2-methyl-3-phenylpentan-2-yl]propane-2-sulfinamide (CID 139193299) is (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-5-hydroxy-2-methyl-3-phenylpentan-2-yl]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-5-hydroxy-2-methyl-3-phenylpentan-2-yl]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-5-hydroxy-2-methyl-3-phenylpentan-2-yl]propane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@](C)([C@H](CCO)c1ccccc1)C(F)(F)F.
What is the InChIKey of (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-5-hydroxy-2-methyl-3-phenylpentan-2-yl]propane-2-sulfinamide?
The InChIKey is KWBVGXHZLSBHBY-NHBFPYQTSA-N. The full InChI is InChI=1S/C16H24F3NO2S/c1-14(2,3)23(22)20-15(4,16(17,18)19)13(10-11-21)12-8-6-5-7-9-12/h5-9,13,20-21H,10-11H2,1-4H3/t13-,15-,23+/m1/s1.
What are the key properties of (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-5-hydroxy-2-methyl-3-phenylpentan-2-yl]propane-2-sulfinamide?
(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-5-hydroxy-2-methyl-3-phenylpentan-2-yl]propane-2-sulfinamide has a molecular weight of 351.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-5-hydroxy-2-methyl-3-phenylpentan-2-yl]propane-2-sulfinamide is sourced from PubChem (CID 139193299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).