N-[2-(diethylamino)ethyl]-5-methanesulfonyl-2-methoxybenzamide

• ChemBase ID: 129902
• Molecular Formular: C15H24N2O4S
• Molecular Mass: 328.42706
• Monoisotopic Mass: 328.14567826
• SMILES: O=S(=O)(c1ccc(OC)c(C(=O)NCCN(CC)CC)c1)C
• Canonical SMILES: CCN(CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C)CC
• InChI: InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)
• InChIKey: JTVPZMFULRWINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(diethylamino)ethyl]-5-methanesulfonyl-2-methoxybenzamide
• IUPAC Traditional name: tiapride
• Synonyms: Tiapride

Database IDs

• CAS Number: 51012-32-9
• PubChem SID: 162224188
• PubChem CID: 5467
• ATC CODE: N05AL03
• CHEMBL: 84158
• Chemspider ID: 5268
• KEGG ID: D08590
• MeSH Name: Tiapride
• Wikipedia Title: Tiapride

CALCULATED PROPERTIES

• Acid pKa: 13.231915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6663113
• LogD (pH = 7.4): 0.022533497
• Log P: 0.4624599
• Molar Refractivity: 88.0162 cm^3
• Polarizability: 34.26105 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true