[4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl] ethanesulfonate

C22H21F3N2O3S — CID 174226267

IUPAC[4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl] ethanesulfonate
SMILESC=CCN1C(C#N)C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1OS(=O)(=O)CC
InChIInChI=1S/C22H21F3N2O3S/c1-3-13-27-19(14-26)20(21(27)30-31(28,29)4-2)17-7-5-15(6-8-17)16-9-11-18(12-10-16)22(23,24)25/h3,5-12,19-21H,1,4,13H2,2H3
InChIKeyOCQGLMYBVJXUQT-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.54
Rot. Bonds7

About [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl] ethanesulfonate

[4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl] ethanesulfonate (PubChem CID 174226267) has the molecular formula C22H21F3N2O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl] ethanesulfonate.

Molecular Properties

Compound Name[4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl] ethanesulfonate
PubChem CID174226267
Molecular FormulaC22H21F3N2O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC Name[4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl] ethanesulfonate
SMILESC=CCN1C(C#N)C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1OS(=O)(=O)CC
InChIInChI=1S/C22H21F3N2O3S/c1-3-13-27-19(14-26)20(21(27)30-31(28,29)4-2)17-7-5-15(6-8-17)16-9-11-18(12-10-16)22(23,24)25/h3,5-12,19-21H,1,4,13H2,2H3
InChIKeyOCQGLMYBVJXUQT-UHFFFAOYSA-N
XLogP4.54
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

US9751873, Example 121
CID 118222992
US9751873, Example 128
CID 118223127
(2R,3R,4S)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54650121
(2R,3S,4S)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54650125
(2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650036
(2S,3S,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54650037
(2R,3S,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54650038
(2S,3R,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650039
(2S,3R,4S)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54650122
(2S,3R,4R)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54650123
(2S,3S,4R)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54650124
(2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-isopropylsulfonyl-azetidine-2-carbonitrile
CID 176457187

Frequently Asked Questions

What is the IUPAC name of [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl] ethanesulfonate?
The IUPAC name of [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl] ethanesulfonate (CID 174226267) is [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl] ethanesulfonate.
What is the SMILES notation for [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl] ethanesulfonate?
The canonical SMILES for [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl] ethanesulfonate is C=CCN1C(C#N)C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1OS(=O)(=O)CC.
What is the InChIKey of [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl] ethanesulfonate?
The InChIKey is OCQGLMYBVJXUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3S/c1-3-13-27-19(14-26)20(21(27)30-31(28,29)4-2)17-7-5-15(6-8-17)16-9-11-18(12-10-16)22(23,24)25/h3,5-12,19-21H,1,4,13H2,2H3.
What are the key properties of [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl] ethanesulfonate?
[4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl] ethanesulfonate has a molecular weight of 450.48 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl] ethanesulfonate is sourced from PubChem (CID 174226267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).