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

C19H19NO5S — CID 11176249

IUPACethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO5S/c1-3-25-19(22)17-16(14-7-5-4-6-8-14)18(21)20(17)26(23,24)15-11-9-13(2)10-12-15/h4-12,16-17H,3H2,1-2H3/t16?,17-/m0/s1
InChIKeySORFHLMNRUPFTR-DJNXLDHESA-N
MW373.43 g/mol
LogP2.24
Rot. Bonds5

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

ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate (PubChem CID 11176249) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate
PubChem CID11176249
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Nameethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO5S/c1-3-25-19(22)17-16(14-7-5-4-6-8-14)18(21)20(17)26(23,24)15-11-9-13(2)10-12-15/h4-12,16-17H,3H2,1-2H3/t16?,17-/m0/s1
InChIKeySORFHLMNRUPFTR-DJNXLDHESA-N
XLogP2.24
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.24
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
Methyl 2-(5-oxo-4-phenyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217617
Methyl 2-(6-oxo-5-phenyl-1-tosylpiperidin-2-yl)acetate
CID 177217653
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 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidin-3-yl]acetate
CID 12184386
ethyl (2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 14543848
Ethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 73089018

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate (CID 11176249) is ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate is CCOC(=O)[C@@H]1C(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate?
The InChIKey is SORFHLMNRUPFTR-DJNXLDHESA-N. The full InChI is InChI=1S/C19H19NO5S/c1-3-25-19(22)17-16(14-7-5-4-6-8-14)18(21)20(17)26(23,24)15-11-9-13(2)10-12-15/h4-12,16-17H,3H2,1-2H3/t16?,17-/m0/s1.
What are the key properties of ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate?
ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate is sourced from PubChem (CID 11176249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).