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

C24H20N2O7S — CID 15857496

IUPAC[(2R,3R)-3-benzyl-1-(4-nitrophenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1[C@@H](Cc2ccccc2)C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C24H20N2O7S/c27-23-21(15-17-7-3-1-4-8-17)22(16-33-24(28)18-9-5-2-6-10-18)25(23)34(31,32)20-13-11-19(12-14-20)26(29)30/h1-14,21-22H,15-16H2/t21-,22+/m1/s1
InChIKeyWPEODRYHIIBRHR-YADHBBJMSA-N
MW480.50 g/mol
LogP3.21
Rot. Bonds8

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

[(2R,3R)-3-benzyl-1-(4-nitrophenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate (PubChem CID 15857496) has the molecular formula C24H20N2O7S and a molecular weight of 480.50 g/mol. Its IUPAC name is [(2R,3R)-3-benzyl-1-(4-nitrophenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R)-3-benzyl-1-(4-nitrophenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate
PubChem CID15857496
Molecular FormulaC24H20N2O7S
Molecular Weight480.50 g/mol
Exact Mass480.10
IUPAC Name[(2R,3R)-3-benzyl-1-(4-nitrophenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1[C@@H](Cc2ccccc2)C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C24H20N2O7S/c27-23-21(15-17-7-3-1-4-8-17)22(16-33-24(28)18-9-5-2-6-10-18)25(23)34(31,32)20-13-11-19(12-14-20)26(29)30/h1-14,21-22H,15-16H2/t21-,22+/m1/s1
InChIKeyWPEODRYHIIBRHR-YADHBBJMSA-N
XLogP3.21
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate
CID 139093469
benzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate
CID 101481463
benzamide;4-nitrobenzenesulfonic acid
CID 131869489
[(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate
CID 139091983
(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
CID 135006261
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
benzenesulfonyl 4-nitrobenzoate
CID 11197556
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one
CID 139253605
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
guanidine;(4-nitrophenyl) benzoate
CID 68771606
cyclopent-3-en-1-ylmethyl 4-nitrobenzoate
CID 67395687

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-benzyl-1-(4-nitrophenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R)-3-benzyl-1-(4-nitrophenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate (CID 15857496) is [(2R,3R)-3-benzyl-1-(4-nitrophenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R)-3-benzyl-1-(4-nitrophenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R)-3-benzyl-1-(4-nitrophenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate is O=C(OC[C@H]1[C@@H](Cc2ccccc2)C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [(2R,3R)-3-benzyl-1-(4-nitrophenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate?
The InChIKey is WPEODRYHIIBRHR-YADHBBJMSA-N. The full InChI is InChI=1S/C24H20N2O7S/c27-23-21(15-17-7-3-1-4-8-17)22(16-33-24(28)18-9-5-2-6-10-18)25(23)34(31,32)20-13-11-19(12-14-20)26(29)30/h1-14,21-22H,15-16H2/t21-,22+/m1/s1.
What are the key properties of [(2R,3R)-3-benzyl-1-(4-nitrophenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate?
[(2R,3R)-3-benzyl-1-(4-nitrophenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate has a molecular weight of 480.50 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-benzyl-1-(4-nitrophenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate is sourced from PubChem (CID 15857496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).