ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate

C21H20F3NO4S — CID 101269459

IUPACethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20F3NO4S/c1-3-29-20(26)13-17-12-19(15-6-8-16(9-7-15)21(22,23)24)25(17)30(27,28)18-10-4-14(2)5-11-18/h4-11,13,19H,3,12H2,1-2H3/b17-13+
InChIKeyRVSBRRHDRVHSLA-GHRIWEEISA-N
MW439.46 g/mol
LogP4.60
Rot. Bonds5

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

ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate (PubChem CID 101269459) has the molecular formula C21H20F3NO4S and a molecular weight of 439.46 g/mol. Its IUPAC name is ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate
PubChem CID101269459
Molecular FormulaC21H20F3NO4S
Molecular Weight439.46 g/mol
Exact Mass439.11
IUPAC Nameethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20F3NO4S/c1-3-29-20(26)13-17-12-19(15-6-8-16(9-7-15)21(22,23)24)25(17)30(27,28)18-10-4-14(2)5-11-18/h4-11,13,19H,3,12H2,1-2H3/b17-13+
InChIKeyRVSBRRHDRVHSLA-GHRIWEEISA-N
XLogP4.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate (CID 101269459) is ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate is CCOC(=O)/C=C1\CC(c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate?
The InChIKey is RVSBRRHDRVHSLA-GHRIWEEISA-N. The full InChI is InChI=1S/C21H20F3NO4S/c1-3-29-20(26)13-17-12-19(15-6-8-16(9-7-15)21(22,23)24)25(17)30(27,28)18-10-4-14(2)5-11-18/h4-11,13,19H,3,12H2,1-2H3/b17-13+.
What are the key properties of ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate?
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate has a molecular weight of 439.46 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate is sourced from PubChem (CID 101269459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).