ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]acetate

C20H21NO4S — CID 101269451

IUPACethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO4S/c1-3-25-20(22)14-17-13-19(16-7-5-4-6-8-16)21(17)26(23,24)18-11-9-15(2)10-12-18/h4-12,14,19H,3,13H2,1-2H3/b17-14+
InChIKeyXNNZFCYHCLLVJV-SAPNQHFASA-N
MW371.46 g/mol
LogP3.58
Rot. Bonds5

About ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]acetate

ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]acetate (PubChem CID 101269451) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]acetate
PubChem CID101269451
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Nameethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO4S/c1-3-25-20(22)14-17-13-19(16-7-5-4-6-8-16)21(17)26(23,24)18-11-9-15(2)10-12-18/h4-12,14,19H,3,13H2,1-2H3/b17-14+
InChIKeyXNNZFCYHCLLVJV-SAPNQHFASA-N
XLogP3.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.58
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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Related Compounds

ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610137
ethyl (2S,6R)-6-cyano-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610129
ethyl 2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610097
ethyl 2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610101
ethyl (2S,6S)-6-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610107
ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-(2-methylprop-1-enyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610127
ethyl (2S,6S)-6-cyano-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610187
ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 24086261
ethyl (2Z)-2-[1,1-dioxo-2-(1-phenylethyl)-3H-1lambda6,2-benzothiazin-4-ylidene]acetate
CID 24819056
ethyl 1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359087
ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359184
ethyl 1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359185

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]acetate (CID 101269451) is ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]acetate is CCOC(=O)/C=C1\CC(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]acetate?
The InChIKey is XNNZFCYHCLLVJV-SAPNQHFASA-N. The full InChI is InChI=1S/C20H21NO4S/c1-3-25-20(22)14-17-13-19(16-7-5-4-6-8-16)21(17)26(23,24)18-11-9-15(2)10-12-18/h4-12,14,19H,3,13H2,1-2H3/b17-14+.
What are the key properties of ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]acetate?
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]acetate has a molecular weight of 371.46 g/mol, XLogP of 3.58, 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-phenylazetidin-2-ylidene]acetate is sourced from PubChem (CID 101269451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).