(1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one

C20H18F3NO3S — CID 134934633

IUPAC(1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one
SMILESCC(=O)/C=C1\CC(c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H18F3NO3S/c1-13-3-9-18(10-4-13)28(26,27)24-17(11-14(2)25)12-19(24)15-5-7-16(8-6-15)20(21,22)23/h3-11,19H,12H2,1-2H3/b17-11+
InChIKeyLHRAFGDYNPNGBP-GZTJUZNOSA-N
MW409.43 g/mol
LogP4.62
Rot. Bonds4

About (1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one

(1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one (PubChem CID 134934633) has the molecular formula C20H18F3NO3S and a molecular weight of 409.43 g/mol. Its IUPAC name is (1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one.

Molecular Properties

Compound Name(1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one
PubChem CID134934633
Molecular FormulaC20H18F3NO3S
Molecular Weight409.43 g/mol
Exact Mass409.10
IUPAC Name(1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one
SMILESCC(=O)/C=C1\CC(c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H18F3NO3S/c1-13-3-9-18(10-4-13)28(26,27)24-17(11-14(2)25)12-19(24)15-5-7-16(8-6-15)20(21,22)23/h3-11,19H,12H2,1-2H3/b17-11+
InChIKeyLHRAFGDYNPNGBP-GZTJUZNOSA-N
XLogP4.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-[(4R)-1-(4-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate
CID 135065389
ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
CID 11222989
ethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
CID 101269457
1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine
CID 162400134
[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102227962
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide
CID 102330833
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
(1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole
CID 53356256
(1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene
CID 135005752
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-ol
CID 101392963

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one?
The IUPAC name of (1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one (CID 134934633) is (1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one.
What is the SMILES notation for (1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one?
The canonical SMILES for (1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one is CC(=O)/C=C1\CC(c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one?
The InChIKey is LHRAFGDYNPNGBP-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H18F3NO3S/c1-13-3-9-18(10-4-13)28(26,27)24-17(11-14(2)25)12-19(24)15-5-7-16(8-6-15)20(21,22)23/h3-11,19H,12H2,1-2H3/b17-11+.
What are the key properties of (1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one?
(1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one has a molecular weight of 409.43 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one is sourced from PubChem (CID 134934633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).