[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate

C24H28N2O6S — CID 160846411

IUPAC[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate
SMILESC=C1C(=O)N(c2cc(C)c(C)c(OC)c2)[C@H]1c1ccc(C)c(OS(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C24H28N2O6S/c1-15-6-7-19(13-21(15)32-33(28,29)25-8-10-31-11-9-25)23-18(4)24(27)26(23)20-12-16(2)17(3)22(14-20)30-5/h6-7,12-14,23H,4,8-11H2,1-3,5H3/t23-/m1/s1
InChIKeyIQUJHELWMXVSOC-HSZRJFAPSA-N
MW472.56 g/mol
LogP3.22
Rot. Bonds6

About [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate

[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate (PubChem CID 160846411) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate.

Molecular Properties

Compound Name[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate
PubChem CID160846411
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate
SMILESC=C1C(=O)N(c2cc(C)c(C)c(OC)c2)[C@H]1c1ccc(C)c(OS(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C24H28N2O6S/c1-15-6-7-19(13-21(15)32-33(28,29)25-8-10-31-11-9-25)23-18(4)24(27)26(23)20-12-16(2)17(3)22(14-20)30-5/h6-7,12-14,23H,4,8-11H2,1-3,5H3/t23-/m1/s1
InChIKeyIQUJHELWMXVSOC-HSZRJFAPSA-N
XLogP3.22
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(3-ethoxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one
CID 158271797
(4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one
CID 162066764
[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate
CID 158497839
(4S)-4-(3-amino-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-2-[4-methyl-3-(sulfamoylamino)phenyl]-4-oxoazetidine;sulfamoyl chloride
CID 160879512
(4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one
CID 131974459
(4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-5-azaspiro[2.3]hexan-6-one
CID 159236415
[2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate
CID 131974361
(4S)-3-methylidene-4-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 131974451
[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] butane-1-sulfonate
CID 137456484
(4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 141493340
[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate
CID 137456508
bis[bis(trimethylsilyl)amino]tin;methyl 5-[(1S)-2-ethoxycarbonyl-1-(3-methoxy-4,5-dimethylanilino)prop-2-enyl]-2-methylbenzoate;methyl 5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylbenzoate
CID 159382249

Frequently Asked Questions

What is the IUPAC name of [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate?
The IUPAC name of [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate (CID 160846411) is [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate.
What is the SMILES notation for [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate?
The canonical SMILES for [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate is C=C1C(=O)N(c2cc(C)c(C)c(OC)c2)[C@H]1c1ccc(C)c(OS(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate?
The InChIKey is IQUJHELWMXVSOC-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-15-6-7-19(13-21(15)32-33(28,29)25-8-10-31-11-9-25)23-18(4)24(27)26(23)20-12-16(2)17(3)22(14-20)30-5/h6-7,12-14,23H,4,8-11H2,1-3,5H3/t23-/m1/s1.
What are the key properties of [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate?
[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate has a molecular weight of 472.56 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate is sourced from PubChem (CID 160846411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).