[1-[bis[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methanesulfonamide

C19H18F6N2O2S — CID 141357559

IUPAC[1-[bis[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CN(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H18F6N2O2S/c20-18(21,22)15-5-1-13(2-6-15)17(27-9-12(10-27)11-30(26,28)29)14-3-7-16(8-4-14)19(23,24)25/h1-8,12,17H,9-11H2,(H2,26,28,29)
InChIKeyVTKLUINDFFQKBO-UHFFFAOYSA-N
MW452.42 g/mol
LogP4.03
Rot. Bonds5

About [1-[bis[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methanesulfonamide

[1-[bis[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methanesulfonamide (PubChem CID 141357559) has the molecular formula C19H18F6N2O2S and a molecular weight of 452.42 g/mol. Its IUPAC name is [1-[bis[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-[bis[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methanesulfonamide
PubChem CID141357559
Molecular FormulaC19H18F6N2O2S
Molecular Weight452.42 g/mol
Exact Mass452.10
IUPAC Name[1-[bis[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CN(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H18F6N2O2S/c20-18(21,22)15-5-1-13(2-6-15)17(27-9-12(10-27)11-30(26,28)29)14-3-7-16(8-4-14)19(23,24)25/h1-8,12,17H,9-11H2,(H2,26,28,29)
InChIKeyVTKLUINDFFQKBO-UHFFFAOYSA-N
XLogP4.03
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine
CID 2324329
4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 89659461
N-[[2-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 89659462
1-Benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine
CID 42599957
1-(2-Methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine
CID 71844491
N-methyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 139187271
1-([1,1'-biphenyl]-4-yl)-N,N,N-trimethylethan-1-aminium trifluoromethanesulfonate
CID 139267291
1-Benzhydryl-1-benzyl-3-(4-methylphenyl)azetidin-1-ium;trifluoromethanesulfonate
CID 176438992
1-Benzhydryl-1-ethyl-3-methylazetidin-1-ium-3-carbonitrile;trifluoromethanesulfonate
CID 176439008
(3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide
CID 10893631
(3R,4S)-2-cyclohexyl-3,4-diphenylthiazetidine 1,1-dioxide
CID 15247386
(3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide
CID 102525311

Frequently Asked Questions

What is the IUPAC name of [1-[bis[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methanesulfonamide?
The IUPAC name of [1-[bis[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methanesulfonamide (CID 141357559) is [1-[bis[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-[bis[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-[bis[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methanesulfonamide is NS(=O)(=O)CC1CN(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [1-[bis[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methanesulfonamide?
The InChIKey is VTKLUINDFFQKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N2O2S/c20-18(21,22)15-5-1-13(2-6-15)17(27-9-12(10-27)11-30(26,28)29)14-3-7-16(8-4-14)19(23,24)25/h1-8,12,17H,9-11H2,(H2,26,28,29).
What are the key properties of [1-[bis[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methanesulfonamide?
[1-[bis[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methanesulfonamide has a molecular weight of 452.42 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methanesulfonamide is sourced from PubChem (CID 141357559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).