diethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate

C22H22F3NO6S — CID 138967364

IUPACdiethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H22F3NO6S/c1-4-31-19(27)21(20(28)32-5-2)18(15-8-10-16(11-9-15)22(23,24)25)26(21)33(29,30)17-12-6-14(3)7-13-17/h6-13,18H,4-5H2,1-3H3
InChIKeyARUYLOQHOGZYRU-UHFFFAOYSA-N
MW485.48 g/mol
LogP3.62
Rot. Bonds7

About diethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate

diethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate (PubChem CID 138967364) has the molecular formula C22H22F3NO6S and a molecular weight of 485.48 g/mol. Its IUPAC name is diethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate
PubChem CID138967364
Molecular FormulaC22H22F3NO6S
Molecular Weight485.48 g/mol
Exact Mass485.11
IUPAC Namediethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H22F3NO6S/c1-4-31-19(27)21(20(28)32-5-2)18(15-8-10-16(11-9-15)22(23,24)25)26(21)33(29,30)17-12-6-14(3)7-13-17/h6-13,18H,4-5H2,1-3H3
InChIKeyARUYLOQHOGZYRU-UHFFFAOYSA-N
XLogP3.62
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 53.62
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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Related Compounds

Methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 11325007
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-phenyl-2-aziridinecarboxylate
CID 15710276
Tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11689682
tert-butyl (2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 12964593
methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 100991714
methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 100991717
Diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 102409788
Ethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 102487263
methyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate
CID 135077713
(2S,3S)-(+)-N-(p-toluenesulfinyl)-2-carbomethoxy-3-phenylaziridine
CID 10245181
methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-phenylaziridine-2-carboxylate
CID 10470972
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 10914941

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate (CID 138967364) is diethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate?
The InChIKey is ARUYLOQHOGZYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO6S/c1-4-31-19(27)21(20(28)32-5-2)18(15-8-10-16(11-9-15)22(23,24)25)26(21)33(29,30)17-12-6-14(3)7-13-17/h6-13,18H,4-5H2,1-3H3.
What are the key properties of diethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate?
diethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate has a molecular weight of 485.48 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate is sourced from PubChem (CID 138967364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).