Methyl 4-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate

HCID 7465474

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Basic information

CAS: 879139-87-4
Standard SMILES: COC(=O)c1ccc(COC(=O)CSCC(=O)Nc2ccc(C)cc2C)cc1
InChIKey: BVSDDEFUOBZSFG-UHFFFAOYSA-N
Molecular formula: C21H23NO5S
Average molar mass: 401.5 g/mol
Monoisotopic mass: 401.12969401

Names & identifiers

Preferred name: Methyl 4-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate
IUPAC: methyl 4-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate

Names & synonyms

MLS002245103CHEMBL1897365DTXSID201329778HMS3054B12AKOS001215860methyl 4-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoateSMR001308768Z17674604Methyl 4-{[({[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl}acetyl)oxy]methyl}benzoate879139-87-4

Database identifiers

CAS: 879139-87-4
PubChem CID: 7465474
DTXSID: DTXSID201329778
ChEMBL: CHEMBL1897365

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 107 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 10
Heavy atoms: 28
Formal charge: 0
Complexity: 533

Experimental & physicochemical properties

Solubility16 [ug/mL] (The mean of the results at pH 7.4)

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Compound notes

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