4-amino-5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-methylbenzamide

• ChemBase ID: 173308
• Molecular Formular: C18H29N3O4S
• Molecular Mass: 383.50556
• Monoisotopic Mass: 383.18787742
• SMILES: C1CCC(N1CC)CN(C(=O)c1c(cc(c(c1)S(=O)(=O)CC)N)OC)C
• Canonical SMILES: CCN1CCCC1CN(C(=O)c1cc(c(cc1OC)N)S(=O)(=O)CC)C
• InChI: InChI=1S/C18H29N3O4S/c1-5-21-9-7-8-13(21)12-20(3)18(22)14-10-17(26(23,24)6-2)15(19)11-16(14)25-4/h10-11,13H,5-9,12,19H2,1-4H3
• InChIKey: PMLIJXXZFCRLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-methylbenzamide
• IUPAC Traditional name: 4-amino-5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-methylbenzamide
• Synonyms: 4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxy-N-methylbenzamide; N-Methyl Amisulpride

Database IDs

• PubChem SID: 164229218
• PubChem CID: 68169884

CALCULATED PROPERTIES

• Acid pKa: 15.587527
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2410971
• LogD (pH = 7.4): 0.25682256
• Log P: 0.47496375
• Molar Refractivity: 104.7415 cm^3
• Polarizability: 40.20183 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M287320

N-Methyl Amisulpride is an impurity of Amisulpride (A633250).