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

C15H19NO7S — CID 582717

IUPACdiethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C15H19NO7S/c1-4-22-13(17)15(14(18)23-5-2)10-16(15)24(19,20)12-8-6-11(21-3)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyPWYHWSZWTZXZSX-UHFFFAOYSA-N
MW357.38 g/mol
LogP0.56
Rot. Bonds7

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

diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate (PubChem CID 582717) has the molecular formula C15H19NO7S and a molecular weight of 357.38 g/mol. Its IUPAC name is diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate
PubChem CID582717
Molecular FormulaC15H19NO7S
Molecular Weight357.38 g/mol
Exact Mass357.09
IUPAC Namediethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C15H19NO7S/c1-4-22-13(17)15(14(18)23-5-2)10-16(15)24(19,20)12-8-6-11(21-3)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyPWYHWSZWTZXZSX-UHFFFAOYSA-N
XLogP0.56
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 50.56
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

ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
CID 135068721
ethyl 1-ethyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 11132010
diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 138967433
ethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate
CID 86589160
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 83059060
ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86595840
ethyl 3-(4-methoxyphenyl)sulfonyl-2-oxoimidazole-1-carboxylate
CID 8593958
ethyl 2-(4-methoxyphenyl)sulfonylpentanoate
CID 10979504
1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
ethyl 4-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 3754898
ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 1075480

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate (CID 582717) is diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CN1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate?
The InChIKey is PWYHWSZWTZXZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO7S/c1-4-22-13(17)15(14(18)23-5-2)10-16(15)24(19,20)12-8-6-11(21-3)7-9-12/h6-9H,4-5,10H2,1-3H3.
What are the key properties of diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate?
diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate has a molecular weight of 357.38 g/mol, XLogP of 0.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate is sourced from PubChem (CID 582717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).