diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate

C18H24N2O7S — CID 4987233

IUPACdiethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)C1C(C)N1S(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C18H24N2O7S/c1-5-26-17(22)14(18(23)27-6-2)19-16(21)15-12(4)20(15)28(24,25)13-9-7-11(3)8-10-13/h7-10,12,14-15H,5-6H2,1-4H3,(H,19,21)
InChIKeyJUHMAJDJJVWEOZ-UHFFFAOYSA-N
MW412.46 g/mol
LogP0.37
Rot. Bonds8

About diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate

diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate (PubChem CID 4987233) has the molecular formula C18H24N2O7S and a molecular weight of 412.46 g/mol. Its IUPAC name is diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate
PubChem CID4987233
Molecular FormulaC18H24N2O7S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Namediethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)C1C(C)N1S(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C18H24N2O7S/c1-5-26-17(22)14(18(23)27-6-2)19-16(21)15-12(4)20(15)28(24,25)13-9-7-11(3)8-10-13/h7-10,12,14-15H,5-6H2,1-4H3,(H,19,21)
InChIKeyJUHMAJDJJVWEOZ-UHFFFAOYSA-N
XLogP0.37
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 50.37
H-Bond Donors ≤ 51
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'}

Analyze diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 86089964
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 7173720
diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11036160
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11440377
ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate
CID 102342020
(2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide
CID 11221560

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate (CID 4987233) is diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate is CCOC(=O)C(NC(=O)C1C(C)N1S(=O)(=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate?
The InChIKey is JUHMAJDJJVWEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O7S/c1-5-26-17(22)14(18(23)27-6-2)19-16(21)15-12(4)20(15)28(24,25)13-9-7-11(3)8-10-13/h7-10,12,14-15H,5-6H2,1-4H3,(H,19,21).
What are the key properties of diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate?
diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate has a molecular weight of 412.46 g/mol, XLogP of 0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate is sourced from PubChem (CID 4987233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).