[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate

C21H16N2O6S — CID 10645988

IUPAC[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate
SMILESO=C1[C@@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)N1c1ccccc1
InChIInChI=1S/C21H16N2O6S/c24-21-20(29-30(27,28)18-13-11-17(12-14-18)23(25)26)19(15-7-3-1-4-8-15)22(21)16-9-5-2-6-10-16/h1-14,19-20H/t19-,20+/m1/s1
InChIKeyMEKUJNUCSVYRSF-UXHICEINSA-N
MW424.43 g/mol
LogP3.46
Rot. Bonds6

About [(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate

[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate (PubChem CID 10645988) has the molecular formula C21H16N2O6S and a molecular weight of 424.43 g/mol. Its IUPAC name is [(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate
PubChem CID10645988
Molecular FormulaC21H16N2O6S
Molecular Weight424.43 g/mol
Exact Mass424.07
IUPAC Name[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate
SMILESO=C1[C@@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)N1c1ccccc1
InChIInChI=1S/C21H16N2O6S/c24-21-20(29-30(27,28)18-13-11-17(12-14-18)23(25)26)19(15-7-3-1-4-8-15)22(21)16-9-5-2-6-10-16/h1-14,19-20H/t19-,20+/m1/s1
InChIKeyMEKUJNUCSVYRSF-UXHICEINSA-N
XLogP3.46
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one
CID 12509594
1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one
CID 15159107
(3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 11069031
(3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one
CID 102287574
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
pyridin-1-ium-1-yl 4-nitrobenzenesulfonate
CID 57091334
[(2R,3R)-2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] 4-nitrobenzenesulfonate
CID 10456932
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
(3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine
CID 101438201
thian-4-yl 4-nitrobenzenesulfonate
CID 86076436
methyl (3R)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate
CID 135067794
anilino 4-nitrobenzenesulfonate
CID 24975818

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate?
The IUPAC name of [(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate (CID 10645988) is [(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate?
The canonical SMILES for [(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate is O=C1[C@@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)N1c1ccccc1.
What is the InChIKey of [(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate?
The InChIKey is MEKUJNUCSVYRSF-UXHICEINSA-N. The full InChI is InChI=1S/C21H16N2O6S/c24-21-20(29-30(27,28)18-13-11-17(12-14-18)23(25)26)19(15-7-3-1-4-8-15)22(21)16-9-5-2-6-10-16/h1-14,19-20H/t19-,20+/m1/s1.
What are the key properties of [(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate?
[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate has a molecular weight of 424.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 10645988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).