2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile

C28H38F4N6O2S2 — CID 162011888

IUPAC2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile
SMILESCN=[S@@](=O)(C[C@@](N)(CF)c1ccccc1F)C(C)(C)C#N.CN=[S@](=O)(C[C@@](N)(CF)c1ccccc1F)C(C)(C)C#N
InChIInChI=1S/2C14H19F2N3OS/c2*1-13(2,9-17)21(20,19-3)10-14(18,8-15)11-6-4-5-7-12(11)16/h2*4-7H,8,10,18H2,1-3H3/t14-,21+;14-,21-/m00/s1
InChIKeyYTOYNVPLMIXJJW-UTYYKJJPSA-N
MW630.78 g/mol
LogP4.70
Rot. Bonds10

About 2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile

2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile (PubChem CID 162011888) has the molecular formula C28H38F4N6O2S2 and a molecular weight of 630.78 g/mol. Its IUPAC name is 2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile
PubChem CID162011888
Molecular FormulaC28H38F4N6O2S2
Molecular Weight630.78 g/mol
Exact Mass630.24
IUPAC Name2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile
SMILESCN=[S@@](=O)(C[C@@](N)(CF)c1ccccc1F)C(C)(C)C#N.CN=[S@](=O)(C[C@@](N)(CF)c1ccccc1F)C(C)(C)C#N
InChIInChI=1S/2C14H19F2N3OS/c2*1-13(2,9-17)21(20,19-3)10-14(18,8-15)11-6-4-5-7-12(11)16/h2*4-7H,8,10,18H2,1-3H3/t14-,21+;14-,21-/m00/s1
InChIKeyYTOYNVPLMIXJJW-UTYYKJJPSA-N
XLogP4.70
TPSA158.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.78
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile?
The IUPAC name of 2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile (CID 162011888) is 2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile is CN=[S@@](=O)(C[C@@](N)(CF)c1ccccc1F)C(C)(C)C#N.CN=[S@](=O)(C[C@@](N)(CF)c1ccccc1F)C(C)(C)C#N.
What is the InChIKey of 2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile?
The InChIKey is YTOYNVPLMIXJJW-UTYYKJJPSA-N. The full InChI is InChI=1S/2C14H19F2N3OS/c2*1-13(2,9-17)21(20,19-3)10-14(18,8-15)11-6-4-5-7-12(11)16/h2*4-7H,8,10,18H2,1-3H3/t14-,21+;14-,21-/m00/s1.
What are the key properties of 2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile?
2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile has a molecular weight of 630.78 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile;2-[S-[(2S)-2-amino-3-fluoro-2-(2-fluorophenyl)propyl]-N-methylsulfonimidoyl]-2-methylpropanenitrile is sourced from PubChem (CID 162011888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).