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

• ChemBase ID: 133473
• Molecular Formular: C15H25ClN2O4S
• Molecular Mass: 364.888
• Monoisotopic Mass: 364.12235597
• SMILES: CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C.Cl
• Canonical SMILES: CCN(CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C)CC.Cl
• InChI: InChI=1S/C15H24N2O4S.ClH/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);1H
• InChIKey: OTFDPNXIVHBTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(diethylamino)ethyl]-5-methanesulfonyl-2-methoxybenzamide hydrochloride
• IUPAC Traditional name: tiapride hydrochloride
• Synonyms: N-[2-(Diethylamino)ethyl]-5-(methylsulfonyl)-o-anisamide hydrochloride; Tiapride hydrochloride

Database IDs

• CAS Number: 51012-32-9
• EC Number: 256-908-4
• MDL Number: MFCD00133861
• PubChem SID: 24278720; 162227750
• PubChem CID: 5702214

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

PROPERTIES

Safety Information

• RTECS: CV4203800
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... DRD2(1813), DRD3(1814)

DETAILS

Sigma Aldrich - T0410

Biochem/physiol Actions
D2 and D3 dopamine receptor antagonist; antipsychotic.