diethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate

C17H25NO7S — CID 3860519

IUPACdiethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate
SMILESCCOC(=O)C(NS(=O)(=O)c1c(C)cc(OC)c(C)c1C)C(=O)OCC
InChIInChI=1S/C17H25NO7S/c1-7-24-16(19)14(17(20)25-8-2)18-26(21,22)15-10(3)9-13(23-6)11(4)12(15)5/h9,14,18H,7-8H2,1-6H3
InChIKeyVFCIMYIOHGAALX-UHFFFAOYSA-N
MW387.45 g/mol
LogP1.39
Rot. Bonds8

About diethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate

diethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate (PubChem CID 3860519) has the molecular formula C17H25NO7S and a molecular weight of 387.45 g/mol. Its IUPAC name is diethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate
PubChem CID3860519
Molecular FormulaC17H25NO7S
Molecular Weight387.45 g/mol
Exact Mass387.14
IUPAC Namediethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate
SMILESCCOC(=O)C(NS(=O)(=O)c1c(C)cc(OC)c(C)c1C)C(=O)OCC
InChIInChI=1S/C17H25NO7S/c1-7-24-16(19)14(17(20)25-8-2)18-26(21,22)15-10(3)9-13(23-6)11(4)12(15)5/h9,14,18H,7-8H2,1-6H3
InChIKeyVFCIMYIOHGAALX-UHFFFAOYSA-N
XLogP1.39
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide
CID 18645124
propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3702706
4-methoxy-2,3,6-trimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 5163002
ethyl 5-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-1H-pyrazole-4-carboxylate
CID 3426999
4-methoxy-2,3,6-trimethyl-N-(2-sulfamoylethyl)benzenesulfonamide
CID 171675227
ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 79588437
N-[(3,5-dimethoxyphenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CID 5014375
4-methoxy-2,3,6-trimethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 3602682
N-[2-(4-ethoxyphenyl)ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CID 3527487
ethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 107327014
N-[2-(hydroxymethyl)-4-methylphenyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CID 3814873
ethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate
CID 117388878

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate?
The IUPAC name of diethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate (CID 3860519) is diethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate.
What is the SMILES notation for diethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate?
The canonical SMILES for diethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate is CCOC(=O)C(NS(=O)(=O)c1c(C)cc(OC)c(C)c1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate?
The InChIKey is VFCIMYIOHGAALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO7S/c1-7-24-16(19)14(17(20)25-8-2)18-26(21,22)15-10(3)9-13(23-6)11(4)12(15)5/h9,14,18H,7-8H2,1-6H3.
What are the key properties of diethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate?
diethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate has a molecular weight of 387.45 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate is sourced from PubChem (CID 3860519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).