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

C21H20F3NO5S — CID 135065389

IUPACethyl (2E)-2-[(4R)-1-(4-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@H](c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H20F3NO5S/c1-3-30-20(26)13-16-12-19(14-4-6-15(7-5-14)21(22,23)24)25(16)31(27,28)18-10-8-17(29-2)9-11-18/h4-11,13,19H,3,12H2,1-2H3/b16-13+/t19-/m1/s1
InChIKeyYLCGMVLCJWFVQW-NRMGUKERSA-N
MW455.45 g/mol
LogP4.30
Rot. Bonds6

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

ethyl (2E)-2-[(4R)-1-(4-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate (PubChem CID 135065389) has the molecular formula C21H20F3NO5S and a molecular weight of 455.45 g/mol. Its IUPAC name is ethyl (2E)-2-[(4R)-1-(4-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4R)-1-(4-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate
PubChem CID135065389
Molecular FormulaC21H20F3NO5S
Molecular Weight455.45 g/mol
Exact Mass455.10
IUPAC Nameethyl (2E)-2-[(4R)-1-(4-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@H](c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H20F3NO5S/c1-3-30-20(26)13-16-12-19(14-4-6-15(7-5-14)21(22,23)24)25(16)31(27,28)18-10-8-17(29-2)9-11-18/h4-11,13,19H,3,12H2,1-2H3/b16-13+/t19-/m1/s1
InChIKeyYLCGMVLCJWFVQW-NRMGUKERSA-N
XLogP4.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
CID 11222989
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CID 101269457
(1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one
CID 134934633
2-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine
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N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 16829927
ethyl 2-[(2S)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
CID 91024482
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CID 140660182
4-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzamide
CID 27304150
5-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 118855465
diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 138967433
4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
CID 57422406
ethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-1-[4-(trifluoromethyl)phenyl]-4aH-pyrazino[1,2-a]quinolin-4-ylidene]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4R)-1-(4-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(4R)-1-(4-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate (CID 135065389) is ethyl (2E)-2-[(4R)-1-(4-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(4R)-1-(4-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(4R)-1-(4-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate is CCOC(=O)/C=C1\C[C@H](c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl (2E)-2-[(4R)-1-(4-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate?
The InChIKey is YLCGMVLCJWFVQW-NRMGUKERSA-N. The full InChI is InChI=1S/C21H20F3NO5S/c1-3-30-20(26)13-16-12-19(14-4-6-15(7-5-14)21(22,23)24)25(16)31(27,28)18-10-8-17(29-2)9-11-18/h4-11,13,19H,3,12H2,1-2H3/b16-13+/t19-/m1/s1.
What are the key properties of ethyl (2E)-2-[(4R)-1-(4-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate?
ethyl (2E)-2-[(4R)-1-(4-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate has a molecular weight of 455.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4R)-1-(4-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate is sourced from PubChem (CID 135065389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).