2,2,2-trifluoro-N-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]ethanesulfonamide

C10H18F3NO3S — CID 166727982

IUPAC2,2,2-trifluoro-N-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]ethanesulfonamide
SMILESCC(=O)[C@H](CC(C)C)N(C)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C10H18F3NO3S/c1-7(2)5-9(8(3)15)14(4)18(16,17)6-10(11,12)13/h7,9H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyRVNKIEJPHNYSLD-VIFPVBQESA-N
MW289.32 g/mol
LogP1.81
Rot. Bonds6

About 2,2,2-trifluoro-N-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]ethanesulfonamide

2,2,2-trifluoro-N-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]ethanesulfonamide (PubChem CID 166727982) has the molecular formula C10H18F3NO3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]ethanesulfonamide
PubChem CID166727982
Molecular FormulaC10H18F3NO3S
Molecular Weight289.32 g/mol
Exact Mass289.10
IUPAC Name2,2,2-trifluoro-N-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]ethanesulfonamide
SMILESCC(=O)[C@H](CC(C)C)N(C)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C10H18F3NO3S/c1-7(2)5-9(8(3)15)14(4)18(16,17)6-10(11,12)13/h7,9H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyRVNKIEJPHNYSLD-VIFPVBQESA-N
XLogP1.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;5-methyl-3-[methyl(propan-2-yl)amino]hexan-2-one
CID 142312134
2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide
CID 162606518
ethane;(E)-N-methyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]but-2-enamide
CID 156846174
ethanesulfonyl chloride;2,2,2-trifluoroethanesulfonic acid
CID 162214808
(2S)-2-(dimethylamino)-4-methylpentanoic acid;hydrochloride
CID 138393753
N-[2-hydroxy-2-[methyl-(5-methyl-2-oxohexan-3-yl)amino]ethyl]-N-methylpropanamide
CID 123183038
2,2,2-trifluoroethanesulfonic acid;hydrochloride
CID 88652100
2,3-bis(2,2,2-trifluoroethylsulfonyl)butane
CID 158437454
N-butyl-2,2,2-trifluoro-N-propylethanesulfonamide
CID 89281546
methyl (2S)-2-[acetyl(methyl)amino]-4-methylpentanoate
CID 131852765
(2R)-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid
CID 129371887
N,N,2,5-tetramethylhex-1-en-3-amine
CID 135213995

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]ethanesulfonamide (CID 166727982) is 2,2,2-trifluoro-N-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]ethanesulfonamide is CC(=O)[C@H](CC(C)C)N(C)S(=O)(=O)CC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]ethanesulfonamide?
The InChIKey is RVNKIEJPHNYSLD-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18F3NO3S/c1-7(2)5-9(8(3)15)14(4)18(16,17)6-10(11,12)13/h7,9H,5-6H2,1-4H3/t9-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]ethanesulfonamide?
2,2,2-trifluoro-N-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]ethanesulfonamide has a molecular weight of 289.32 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]ethanesulfonamide is sourced from PubChem (CID 166727982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).