1,1,1-trifluoro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]butan-2-yl]methanesulfonamide

C12H23F6N3O4S2 — CID 11004890

IUPAC1,1,1-trifluoro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]butan-2-yl]methanesulfonamide
SMILESCC(C)[C@@H](CNC[C@@H](NS(=O)(=O)C(F)(F)F)C(C)C)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H23F6N3O4S2/c1-7(2)9(20-26(22,23)11(13,14)15)5-19-6-10(8(3)4)21-27(24,25)12(16,17)18/h7-10,19-21H,5-6H2,1-4H3/t9-,10-/m1/s1
InChIKeyFGUMOHQPHYPEBB-NXEZZACHSA-N
MW451.46 g/mol
LogP1.50
Rot. Bonds10

About 1,1,1-trifluoro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]butan-2-yl]methanesulfonamide

1,1,1-trifluoro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]butan-2-yl]methanesulfonamide (PubChem CID 11004890) has the molecular formula C12H23F6N3O4S2 and a molecular weight of 451.46 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]butan-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]butan-2-yl]methanesulfonamide
PubChem CID11004890
Molecular FormulaC12H23F6N3O4S2
Molecular Weight451.46 g/mol
Exact Mass451.10
IUPAC Name1,1,1-trifluoro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]butan-2-yl]methanesulfonamide
SMILESCC(C)[C@@H](CNC[C@@H](NS(=O)(=O)C(F)(F)F)C(C)C)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H23F6N3O4S2/c1-7(2)9(20-26(22,23)11(13,14)15)5-19-6-10(8(3)4)21-27(24,25)12(16,17)18/h7-10,19-21H,5-6H2,1-4H3/t9-,10-/m1/s1
InChIKeyFGUMOHQPHYPEBB-NXEZZACHSA-N
XLogP1.50
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]butan-2-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]butan-2-yl]methanesulfonamide (CID 11004890) is 1,1,1-trifluoro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]butan-2-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]butan-2-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]butan-2-yl]methanesulfonamide is CC(C)[C@@H](CNC[C@@H](NS(=O)(=O)C(F)(F)F)C(C)C)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]butan-2-yl]methanesulfonamide?
The InChIKey is FGUMOHQPHYPEBB-NXEZZACHSA-N. The full InChI is InChI=1S/C12H23F6N3O4S2/c1-7(2)9(20-26(22,23)11(13,14)15)5-19-6-10(8(3)4)21-27(24,25)12(16,17)18/h7-10,19-21H,5-6H2,1-4H3/t9-,10-/m1/s1.
What are the key properties of 1,1,1-trifluoro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]butan-2-yl]methanesulfonamide?
1,1,1-trifluoro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]butan-2-yl]methanesulfonamide has a molecular weight of 451.46 g/mol, XLogP of 1.50, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]butan-2-yl]methanesulfonamide is sourced from PubChem (CID 11004890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).