diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate

C22H25NO7S — CID 138967433

IUPACdiethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccc(OC)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO7S/c1-5-29-20(24)22(21(25)30-6-2)19(16-9-11-17(28-4)12-10-16)23(22)31(26,27)18-13-7-15(3)8-14-18/h7-14,19H,5-6H2,1-4H3
InChIKeyZBHVBFIZEUSBRO-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.61
Rot. Bonds8

About diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate

diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate (PubChem CID 138967433) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
PubChem CID138967433
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Namediethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccc(OC)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO7S/c1-5-29-20(24)22(21(25)30-6-2)19(16-9-11-17(28-4)12-10-16)23(22)31(26,27)18-13-7-15(3)8-14-18/h7-14,19H,5-6H2,1-4H3
InChIKeyZBHVBFIZEUSBRO-UHFFFAOYSA-N
XLogP2.61
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
ethyl 1-(aminomethyl)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102569343
diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 582717
dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate
CID 132504864
diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 175667876
ethyl 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 10811049
1-[(2R,5R)-2-(4-methoxyphenyl)-5-methyl-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]propan-1-one
CID 29057081
methyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate
CID 101422314
ethyl 3-(4-methoxyphenyl)-8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294386
ethyl (2S,6S)-6-ethyl-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610202
(2S,3S)-3-ethyl-2-(4-methoxyphenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile
CID 134947328
diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 15429885

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
The IUPAC name of diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate (CID 138967433) is diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
The canonical SMILES for diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2ccc(OC)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
The InChIKey is ZBHVBFIZEUSBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-5-29-20(24)22(21(25)30-6-2)19(16-9-11-17(28-4)12-10-16)23(22)31(26,27)18-13-7-15(3)8-14-18/h7-14,19H,5-6H2,1-4H3.
What are the key properties of diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate has a molecular weight of 447.51 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate is sourced from PubChem (CID 138967433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).