[2-Oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)benzoate

HCID 3979061

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Basic information

CAS: 771489-19-1
Standard SMILES: CN(C)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIKey: SVEOYGWQGXWYTQ-UHFFFAOYSA-N
Molecular formula: C21H25N3O5S
Average molar mass: 431.5 g/mol
Monoisotopic mass: 431.15149208

Names & identifiers

Preferred name: [2-Oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)benzoate
IUPAC: [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)benzoate

Names & synonyms

[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)benzoateMLS002248873CHEMBL1711668DTXSID101332356HMS3053O09AKOS033618844771489-19-1SMR001316330Z184180682-Oxo-2-[3-(pyrrolidine-1-sulfonyl)anilino]ethyl 4-(dimethylamino)benzoate

Database identifiers

CAS: 771489-19-1
PubChem CID: 3979061
DTXSID: DTXSID101332356
ChEMBL: CHEMBL1711668

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 104 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 8
Heavy atoms: 30
Formal charge: 0
Complexity: 692

Experimental & physicochemical properties

Solubility5.5 [ug/mL] (The mean of the results at pH 7.4)

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