[(2S,3S)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate

C25H23NO5S — CID 10694805

IUPAC[(2S,3S)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@@H](Cc3ccccc3)[C@H]2COC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H23NO5S/c1-18-12-14-21(15-13-18)32(29,30)26-23(17-31-25(28)20-10-6-3-7-11-20)22(24(26)27)16-19-8-4-2-5-9-19/h2-15,22-23H,16-17H2,1H3/t22-,23+/m0/s1
InChIKeyBTXHGQIJNKPGQA-XZOQPEGZSA-N
MW449.53 g/mol
LogP3.61
Rot. Bonds7

About [(2S,3S)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate

[(2S,3S)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate (PubChem CID 10694805) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is [(2S,3S)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate
PubChem CID10694805
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name[(2S,3S)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@@H](Cc3ccccc3)[C@H]2COC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H23NO5S/c1-18-12-14-21(15-13-18)32(29,30)26-23(17-31-25(28)20-10-6-3-7-11-20)22(24(26)27)16-19-8-4-2-5-9-19/h2-15,22-23H,16-17H2,1H3/t22-,23+/m0/s1
InChIKeyBTXHGQIJNKPGQA-XZOQPEGZSA-N
XLogP3.61
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate (CID 10694805) is [(2S,3S)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate is Cc1ccc(S(=O)(=O)N2C(=O)[C@@H](Cc3ccccc3)[C@H]2COC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S,3S)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate?
The InChIKey is BTXHGQIJNKPGQA-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-18-12-14-21(15-13-18)32(29,30)26-23(17-31-25(28)20-10-6-3-7-11-20)22(24(26)27)16-19-8-4-2-5-9-19/h2-15,22-23H,16-17H2,1H3/t22-,23+/m0/s1.
What are the key properties of [(2S,3S)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate?
[(2S,3S)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate has a molecular weight of 449.53 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate is sourced from PubChem (CID 10694805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).