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

C24H21NO5S — CID 10582644

IUPAC[(2S,3S)-1-(benzenesulfonyl)-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1[C@H](Cc2ccccc2)C(=O)N1S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21NO5S/c26-23-21(16-18-10-4-1-5-11-18)22(17-30-24(27)19-12-6-2-7-13-19)25(23)31(28,29)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2/t21-,22+/m0/s1
InChIKeyRHCHOQUYGIEZEW-FCHUYYIVSA-N
MW435.50 g/mol
LogP3.30
Rot. Bonds7

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

[(2S,3S)-1-(benzenesulfonyl)-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate (PubChem CID 10582644) has the molecular formula C24H21NO5S and a molecular weight of 435.50 g/mol. Its IUPAC name is [(2S,3S)-1-(benzenesulfonyl)-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S)-1-(benzenesulfonyl)-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate
PubChem CID10582644
Molecular FormulaC24H21NO5S
Molecular Weight435.50 g/mol
Exact Mass435.11
IUPAC Name[(2S,3S)-1-(benzenesulfonyl)-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1[C@H](Cc2ccccc2)C(=O)N1S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21NO5S/c26-23-21(16-18-10-4-1-5-11-18)22(17-30-24(27)19-12-6-2-7-13-19)25(23)31(28,29)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2/t21-,22+/m0/s1
InChIKeyRHCHOQUYGIEZEW-FCHUYYIVSA-N
XLogP3.30
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-(benzenesulfonyl)-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S)-1-(benzenesulfonyl)-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate (CID 10582644) is [(2S,3S)-1-(benzenesulfonyl)-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S)-1-(benzenesulfonyl)-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S)-1-(benzenesulfonyl)-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate is O=C(OC[C@@H]1[C@H](Cc2ccccc2)C(=O)N1S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3S)-1-(benzenesulfonyl)-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate?
The InChIKey is RHCHOQUYGIEZEW-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H21NO5S/c26-23-21(16-18-10-4-1-5-11-18)22(17-30-24(27)19-12-6-2-7-13-19)25(23)31(28,29)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2/t21-,22+/m0/s1.
What are the key properties of [(2S,3S)-1-(benzenesulfonyl)-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate?
[(2S,3S)-1-(benzenesulfonyl)-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate has a molecular weight of 435.50 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-(benzenesulfonyl)-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate is sourced from PubChem (CID 10582644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).