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

C22H25NO6S — CID 101468739

IUPACdiethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO6S/c1-5-28-20(24)22(21(25)29-6-2)19(17-11-7-15(3)8-12-17)23(22)30(26,27)18-13-9-16(4)10-14-18/h7-14,19H,5-6H2,1-4H3
InChIKeyXIOWLWIHGNMRRT-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.91
Rot. Bonds7

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

diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate (PubChem CID 101468739) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
PubChem CID101468739
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Namediethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO6S/c1-5-28-20(24)22(21(25)29-6-2)19(17-11-7-15(3)8-12-17)23(22)30(26,27)18-13-9-16(4)10-14-18/h7-14,19H,5-6H2,1-4H3
InChIKeyXIOWLWIHGNMRRT-UHFFFAOYSA-N
XLogP2.91
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
The IUPAC name of diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate (CID 101468739) is diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
The canonical SMILES for diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
The InChIKey is XIOWLWIHGNMRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-5-28-20(24)22(21(25)29-6-2)19(17-11-7-15(3)8-12-17)23(22)30(26,27)18-13-9-16(4)10-14-18/h7-14,19H,5-6H2,1-4H3.
What are the key properties of diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate has a molecular weight of 431.51 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate is sourced from PubChem (CID 101468739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).