ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate

C20H21NO5S — CID 5241759

IUPACethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate
SMILESCCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)C(=O)C1(C)c1ccccc1
InChIInChI=1S/C20H21NO5S/c1-4-26-18(22)17-20(3,15-8-6-5-7-9-15)19(23)21(17)27(24,25)16-12-10-14(2)11-13-16/h5-13,17H,4H2,1-3H3
InChIKeyRTFDRMKNJMCNBL-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.42
Rot. Bonds5

About ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate

ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate (PubChem CID 5241759) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate
PubChem CID5241759
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Nameethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate
SMILESCCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)C(=O)C1(C)c1ccccc1
InChIInChI=1S/C20H21NO5S/c1-4-26-18(22)17-20(3,15-8-6-5-7-9-15)19(23)21(17)27(24,25)16-12-10-14(2)11-13-16/h5-13,17H,4H2,1-3H3
InChIKeyRTFDRMKNJMCNBL-UHFFFAOYSA-N
XLogP2.42
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl-4-oxo-1-(toluene-4-sulfonyl)-azetidine-2-carboxylic acid benzyl ester
CID 10694806
Ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfonyl)azetidine-2-carboxylate
CID 14609732
ethyl (2R,3R,4R)-1-(benzenesulfonyl)-3,4-diphenylazetidine-2-carboxylate
CID 10598279
Ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate
CID 10895632
ethyl (2R,3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 11269209
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate
CID 11406156
ethyl (2R,3R)-3-ethenyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 12166094
ethyl (2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 14543848
methyl (2R,4S)-4-(3-methylidenehept-1-en-2-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 101053015
ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate
CID 101073405
(3S)-3-benzyl-4-(4-methylphenyl)sulfonylmorpholin-2-one
CID 132577983
Methyl 1-(4-methylphenyl)sulfonyl-2-phenylazetidine-2-carboxylate
CID 134836995

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate?
The IUPAC name of ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate (CID 5241759) is ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate is CCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)C(=O)C1(C)c1ccccc1.
What is the InChIKey of ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate?
The InChIKey is RTFDRMKNJMCNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-4-26-18(22)17-20(3,15-8-6-5-7-9-15)19(23)21(17)27(24,25)16-12-10-14(2)11-13-16/h5-13,17H,4H2,1-3H3.
What are the key properties of ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate?
ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate is sourced from PubChem (CID 5241759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).