Methyl 3-((((dimethylamino)methylene)amino)sulphonyl)-4-phenoxy-5-(1-pyrrolidinyl)benzoate
Basic information
- CAS
60376-76-3- Standard SMILES
COC(=O)c1cc(N2CCCC2)c(Oc2ccccc2)c(S(=O)(=O)N=CN(C)C)c1- InChIKey
HBDOTWMVKQPCIB-UHFFFAOYSA-N- Molecular formula
- C21H25N3O5S
- Average molar mass
- 431.5 g/mol
- Monoisotopic mass
- 431.15149208
Names & identifiers
- Preferred name
- Methyl 3-((((dimethylamino)methylene)amino)sulphonyl)-4-phenoxy-5-(1-pyrrolidinyl)benzoate
- IUPAC
- methyl 3-(dimethylaminomethylideneamino)sulfonyl-4-phenoxy-5-pyrrolidin-1-ylbenzoate
- English name
- methyl 3-[[[(dimethylamino)methylene]amino]sulphonyl]-4-phenoxy-5-(1-pyrrolidinyl)benzoate
- Molecular formula
- C21H25N3O5S
- Molecular weight
- 431.51
Names & synonyms
60376-76-3Piretanide EP Impurity BMethyl 3-((((dimethylamino)methylene)amino)sulphonyl)-4-phenoxy-5-(1-pyrrolidinyl)benzoateEINECS 262-205-3SCHEMBL11512285DTXSID00975784HBDOTWMVKQPCIB-UHFFFAOYSA-NNS00054924(E)-methyl 3-(N-((dimethylamino)methylene)sulfamoyl)-4-phenoxy-5-(pyrrolidin-1-yl)benzoateMethyl 3-{[(dimethylamino)methylidene]sulfamoyl}-4-phenoxy-5-(pyrrolidin-1-yl)benzoatemethyl 3-[[[(dimethylamino)methylene]amino]sulphonyl]-4-phenoxy-5-(1-pyrrolidinyl)benzoate3-[[[(Dimethylamino)methylene]amino]sulfonyl]-4-phenoxy-5-(pyrrolidin-1-yl)benzoic acid methyl ester
Show more names
Benzoic acid, 3-[[[(dimethylamino)methylene]amino]sulfonyl]-4-phenoxy-5-(1-pyrrolidinyl)-, methyl ester
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 96.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 694
Physicochemical properties
- Melting point
- 188 · 188-190 °C(Solv: methanol (67-56-1))
- Boiling point
- 594.8 · 594.8±60.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 2 · 2+-.0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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