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

C21H22FNO6S — CID 102409788

IUPACdiethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22FNO6S/c1-4-28-19(24)21(20(25)29-5-2)18(15-8-10-16(22)11-9-15)23(21)30(26,27)17-12-6-14(3)7-13-17/h6-13,18H,4-5H2,1-3H3
InChIKeyLVDPBXVDWKBCPH-UHFFFAOYSA-N
MW435.47 g/mol
LogP2.74
Rot. Bonds7

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

diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate (PubChem CID 102409788) has the molecular formula C21H22FNO6S and a molecular weight of 435.47 g/mol. Its IUPAC name is diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
PubChem CID102409788
Molecular FormulaC21H22FNO6S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Namediethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22FNO6S/c1-4-28-19(24)21(20(25)29-5-2)18(15-8-10-16(22)11-9-15)23(21)30(26,27)17-12-6-14(3)7-13-17/h6-13,18H,4-5H2,1-3H3
InChIKeyLVDPBXVDWKBCPH-UHFFFAOYSA-N
XLogP2.74
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.74
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

1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280791
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
Diethyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659122
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
Ethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 102487263
diethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
CID 102527736
diethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 134961382
methyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate
CID 135077713

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
The IUPAC name of diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate (CID 102409788) is diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
The canonical SMILES for diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
The InChIKey is LVDPBXVDWKBCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO6S/c1-4-28-19(24)21(20(25)29-5-2)18(15-8-10-16(22)11-9-15)23(21)30(26,27)17-12-6-14(3)7-13-17/h6-13,18H,4-5H2,1-3H3.
What are the key properties of diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate has a molecular weight of 435.47 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate is sourced from PubChem (CID 102409788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).