4-amino-5-(ethanesulfonyl)-N-[1-(2H5)ethylpiperidin-3-yl]-2-methoxybenzamide

• ChemBase ID: 160143
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: C1(NC(=O)c2c(cc(c(c2)S(=O)(=O)CC)N)OC)CCCN(C1)CC
• Canonical SMILES: CCN1CCCC(C1)NC(=O)c1cc(c(cc1OC)N)S(=O)(=O)CC
• InChI: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(11-20)19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
• InChIKey: VWSSPNVLVQHWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(ethanesulfonyl)-N-[1-(^2H₅)ethylpiperidin-3-yl]-2-methoxybenzamide
• IUPAC Traditional name: 4-amino-5-(ethanesulfonyl)-N-[1-(^2H₅)ethylpiperidin-3-yl]-2-methoxybenzamide
• Synonyms: N-Des[(1-ethyl-2-pyrrolidinyl)methyl]-N-(1-ethyl-3-piperidinyl) Amisulpride-d5; 4-Amino-N-(1-ethyl-3-piperidinyl)-5-(ethylsulfonyl)-2-methoxybenzamide-d5

Database IDs

• PubChem SID: 162254278
• PubChem CID: 71313254

CALCULATED PROPERTIES

• Acid pKa: 14.145158
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.92185134
• LogD (pH = 7.4): 0.18097995
• Log P: 0.2512877
• Molar Refractivity: 99.8448 cm^3
• Polarizability: 38.367435 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A609497

A labelled impurity of Amisulpride (A633250).