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

C21H23NO4S — CID 101269452

IUPACethyl (2E)-2-[4-(4-methylphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23NO4S/c1-4-26-21(23)14-18-13-20(17-9-5-15(2)6-10-17)22(18)27(24,25)19-11-7-16(3)8-12-19/h5-12,14,20H,4,13H2,1-3H3/b18-14+
InChIKeySQIGIIPZRAEZFM-NBVRZTHBSA-N
MW385.49 g/mol
LogP3.89
Rot. Bonds5

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

ethyl (2E)-2-[4-(4-methylphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate (PubChem CID 101269452) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl (2E)-2-[4-(4-methylphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[4-(4-methylphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
PubChem CID101269452
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Nameethyl (2E)-2-[4-(4-methylphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23NO4S/c1-4-26-21(23)14-18-13-20(17-9-5-15(2)6-10-17)22(18)27(24,25)19-11-7-16(3)8-12-19/h5-12,14,20H,4,13H2,1-3H3/b18-14+
InChIKeySQIGIIPZRAEZFM-NBVRZTHBSA-N
XLogP3.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.89
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-[4-(4-methylphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[4-(4-methylphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate (CID 101269452) is ethyl (2E)-2-[4-(4-methylphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[4-(4-methylphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[4-(4-methylphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate is CCOC(=O)/C=C1\CC(c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2E)-2-[4-(4-methylphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate?
The InChIKey is SQIGIIPZRAEZFM-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-4-26-21(23)14-18-13-20(17-9-5-15(2)6-10-17)22(18)27(24,25)19-11-7-16(3)8-12-19/h5-12,14,20H,4,13H2,1-3H3/b18-14+.
What are the key properties of ethyl (2E)-2-[4-(4-methylphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate?
ethyl (2E)-2-[4-(4-methylphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate has a molecular weight of 385.49 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[4-(4-methylphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate is sourced from PubChem (CID 101269452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).