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

C20H21NO5S — CID 10582619

IUPAC[(2S,3S)-3-benzyl-1-ethylsulfonyl-4-oxoazetidin-2-yl]methyl benzoate
SMILESCCS(=O)(=O)N1C(=O)[C@@H](Cc2ccccc2)[C@H]1COC(=O)c1ccccc1
InChIInChI=1S/C20H21NO5S/c1-2-27(24,25)21-18(14-26-20(23)16-11-7-4-8-12-16)17(19(21)22)13-15-9-5-3-6-10-15/h3-12,17-18H,2,13-14H2,1H3/t17-,18+/m0/s1
InChIKeyJEQNZGQMTSGKBL-ZWKOTPCHSA-N
MW387.46 g/mol
LogP2.26
Rot. Bonds7

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

[(2S,3S)-3-benzyl-1-ethylsulfonyl-4-oxoazetidin-2-yl]methyl benzoate (PubChem CID 10582619) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is [(2S,3S)-3-benzyl-1-ethylsulfonyl-4-oxoazetidin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S)-3-benzyl-1-ethylsulfonyl-4-oxoazetidin-2-yl]methyl benzoate
PubChem CID10582619
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name[(2S,3S)-3-benzyl-1-ethylsulfonyl-4-oxoazetidin-2-yl]methyl benzoate
SMILESCCS(=O)(=O)N1C(=O)[C@@H](Cc2ccccc2)[C@H]1COC(=O)c1ccccc1
InChIInChI=1S/C20H21NO5S/c1-2-27(24,25)21-18(14-26-20(23)16-11-7-4-8-12-16)17(19(21)22)13-15-9-5-3-6-10-15/h3-12,17-18H,2,13-14H2,1H3/t17-,18+/m0/s1
InChIKeyJEQNZGQMTSGKBL-ZWKOTPCHSA-N
XLogP2.26
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.26
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-ethylsulfonyl-4-oxoazetidin-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S)-3-benzyl-1-ethylsulfonyl-4-oxoazetidin-2-yl]methyl benzoate (CID 10582619) is [(2S,3S)-3-benzyl-1-ethylsulfonyl-4-oxoazetidin-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S)-3-benzyl-1-ethylsulfonyl-4-oxoazetidin-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S)-3-benzyl-1-ethylsulfonyl-4-oxoazetidin-2-yl]methyl benzoate is CCS(=O)(=O)N1C(=O)[C@@H](Cc2ccccc2)[C@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S)-3-benzyl-1-ethylsulfonyl-4-oxoazetidin-2-yl]methyl benzoate?
The InChIKey is JEQNZGQMTSGKBL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-2-27(24,25)21-18(14-26-20(23)16-11-7-4-8-12-16)17(19(21)22)13-15-9-5-3-6-10-15/h3-12,17-18H,2,13-14H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(2S,3S)-3-benzyl-1-ethylsulfonyl-4-oxoazetidin-2-yl]methyl benzoate?
[(2S,3S)-3-benzyl-1-ethylsulfonyl-4-oxoazetidin-2-yl]methyl benzoate has a molecular weight of 387.46 g/mol, XLogP of 2.26, 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-ethylsulfonyl-4-oxoazetidin-2-yl]methyl benzoate is sourced from PubChem (CID 10582619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).