3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one

C15H18F3NO3S — CID 75529929

IUPAC3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C(C(C)(C)C)C2C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO3S/c1-9-5-7-10(8-6-9)23(21,22)19-12(15(16,17)18)11(13(19)20)14(2,3)4/h5-8,11-12H,1-4H3
InChIKeyXHDBFSIINRQWFC-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.12
Rot. Bonds2

About 3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one

3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one (PubChem CID 75529929) has the molecular formula C15H18F3NO3S and a molecular weight of 349.37 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one.

Molecular Properties

Compound Name3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one
PubChem CID75529929
Molecular FormulaC15H18F3NO3S
Molecular Weight349.37 g/mol
Exact Mass349.10
IUPAC Name3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C(C(C)(C)C)C2C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO3S/c1-9-5-7-10(8-6-9)23(21,22)19-12(15(16,17)18)11(13(19)20)14(2,3)4/h5-8,11-12H,1-4H3
InChIKeyXHDBFSIINRQWFC-UHFFFAOYSA-N
XLogP3.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 19893286
(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470
(1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 135042515
(4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 15177624
(2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide
CID 102330847
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylsulfanylmethyl)-3-(trifluoromethyl)aziridine
CID 102099212
(1R,4S,5S)-4-tert-butyl-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-one
CID 56933863
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine
CID 155605857
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene
CID 134869418
5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
CID 13314202

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one?
The IUPAC name of 3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one (CID 75529929) is 3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one.
What is the SMILES notation for 3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one?
The canonical SMILES for 3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)C(C(C)(C)C)C2C(F)(F)F)cc1.
What is the InChIKey of 3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one?
The InChIKey is XHDBFSIINRQWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3S/c1-9-5-7-10(8-6-9)23(21,22)19-12(15(16,17)18)11(13(19)20)14(2,3)4/h5-8,11-12H,1-4H3.
What are the key properties of 3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one?
3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one has a molecular weight of 349.37 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one is sourced from PubChem (CID 75529929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).