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

C20H20BrNO4S — CID 101269457

IUPACethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20BrNO4S/c1-3-26-20(23)13-17-12-19(15-6-8-16(21)9-7-15)22(17)27(24,25)18-10-4-14(2)5-11-18/h4-11,13,19H,3,12H2,1-2H3/b17-13+
InChIKeyXFUWJWFGVHNIJJ-GHRIWEEISA-N
MW450.35 g/mol
LogP4.34
Rot. Bonds5

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

ethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate (PubChem CID 101269457) has the molecular formula C20H20BrNO4S and a molecular weight of 450.35 g/mol. Its IUPAC name is ethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
PubChem CID101269457
Molecular FormulaC20H20BrNO4S
Molecular Weight450.35 g/mol
Exact Mass449.03
IUPAC Nameethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20BrNO4S/c1-3-26-20(23)13-17-12-19(15-6-8-16(21)9-7-15)22(17)27(24,25)18-10-4-14(2)5-11-18/h4-11,13,19H,3,12H2,1-2H3/b17-13+
InChIKeyXFUWJWFGVHNIJJ-GHRIWEEISA-N
XLogP4.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
CID 11222989
ethyl (2E)-2-[(4R)-1-(4-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]acetate
CID 135065389
(1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one
CID 134934633
5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141036
ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 177405996
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
ethyl (2E)-2-[(3R)-3-(4-bromophenyl)cyclopentylidene]acetate
CID 59464091
ethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate
CID 140964357
tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25208042
2,4-bis(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 164682679
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 24617269

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate (CID 101269457) is ethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate is CCOC(=O)/C=C1\CC(c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate?
The InChIKey is XFUWJWFGVHNIJJ-GHRIWEEISA-N. The full InChI is InChI=1S/C20H20BrNO4S/c1-3-26-20(23)13-17-12-19(15-6-8-16(21)9-7-15)22(17)27(24,25)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-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate?
ethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate has a molecular weight of 450.35 g/mol, XLogP of 4.34, 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-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate is sourced from PubChem (CID 101269457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).