N-[2-[(3,3-dimethyl-2-oxoazetidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C13H15F3N2O3S — CID 73388382

IUPACN-[2-[(3,3-dimethyl-2-oxoazetidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC1(C)CN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)C1=O
InChIInChI=1S/C13H15F3N2O3S/c1-12(2)8-18(11(12)19)7-9-5-3-4-6-10(9)17-22(20,21)13(14,15)16/h3-6,17H,7-8H2,1-2H3
InChIKeyFITSYTCYOITKJL-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.32
Rot. Bonds4

About N-[2-[(3,3-dimethyl-2-oxoazetidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[(3,3-dimethyl-2-oxoazetidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 73388382) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is N-[2-[(3,3-dimethyl-2-oxoazetidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3,3-dimethyl-2-oxoazetidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID73388382
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC NameN-[2-[(3,3-dimethyl-2-oxoazetidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC1(C)CN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)C1=O
InChIInChI=1S/C13H15F3N2O3S/c1-12(2)8-18(11(12)19)7-9-5-3-4-6-10(9)17-22(20,21)13(14,15)16/h3-6,17H,7-8H2,1-2H3
InChIKeyFITSYTCYOITKJL-UHFFFAOYSA-N
XLogP2.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,3-dimethyl-2-oxoazetidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[(3,3-dimethyl-2-oxoazetidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 73388382) is N-[2-[(3,3-dimethyl-2-oxoazetidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[(3,3-dimethyl-2-oxoazetidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[(3,3-dimethyl-2-oxoazetidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide is CC1(C)CN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)C1=O.
What is the InChIKey of N-[2-[(3,3-dimethyl-2-oxoazetidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is FITSYTCYOITKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c1-12(2)8-18(11(12)19)7-9-5-3-4-6-10(9)17-22(20,21)13(14,15)16/h3-6,17H,7-8H2,1-2H3.
What are the key properties of N-[2-[(3,3-dimethyl-2-oxoazetidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[(3,3-dimethyl-2-oxoazetidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 336.34 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,3-dimethyl-2-oxoazetidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 73388382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).