ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate

C25H23NO5S — CID 10895632

IUPACethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate
SMILESCCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)C(=O)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO5S/c1-3-31-23(27)22-25(19-10-6-4-7-11-19,20-12-8-5-9-13-20)24(28)26(22)32(29,30)21-16-14-18(2)15-17-21/h4-17,22H,3H2,1-2H3
InChIKeyRXISESSHSRYHSI-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.44
Rot. Bonds6

About ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate

ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate (PubChem CID 10895632) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate
PubChem CID10895632
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Nameethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate
SMILESCCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)C(=O)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO5S/c1-3-31-23(27)22-25(19-10-6-4-7-11-19,20-12-8-5-9-13-20)24(28)26(22)32(29,30)21-16-14-18(2)15-17-21/h4-17,22H,3H2,1-2H3
InChIKeyRXISESSHSRYHSI-UHFFFAOYSA-N
XLogP3.44
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.44
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 (2R,3R,4R)-1-(benzenesulfonyl)-3,4-diphenylazetidine-2-carboxylate
CID 10598279
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-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 14543848
ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate
CID 101073405
Methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079
ethyl (2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 134873701
ethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate
CID 134984964
Ethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 14543845
ethyl (2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 14543846
ethyl (2R,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 14543847

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate (CID 10895632) is ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate is CCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)C(=O)C1(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate?
The InChIKey is RXISESSHSRYHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-3-31-23(27)22-25(19-10-6-4-7-11-19,20-12-8-5-9-13-20)24(28)26(22)32(29,30)21-16-14-18(2)15-17-21/h4-17,22H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate?
ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate is sourced from PubChem (CID 10895632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).