2-(1-{3-[2-(dimethylsulfamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoate

• ChemBase ID: 176784
• Molecular Formular: C40H63N3O4S2
• Molecular Mass: 714.07592
• Monoisotopic Mass: 713.42599951
• SMILES: c1ccc2c(c1)N(c1c(S2)ccc(c1)S(=O)(=O)N(C)C)CCCN1CCC(CC1)CCOC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3
• InChIKey: KTOYYUONFQWSMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{3-[2-(dimethylsulfamoyl)-10H-phenothiazin-10-yl]propyl}piperidin-4-yl)ethyl hexadecanoate
• IUPAC Traditional name: pipotiazine palmitate
• Synonyms: 10-[3-[4-(2-Hydroxyethyl)-1-piperidinyl]propyl]-N,N-dimethyl-10H-phenothiazine-2-sulfonamide Plamitic Ester; 2-[1-[3-[2-[(Dimethylamino)sulfonyl]-10H-phenothiazin-10-yl]propyl]-4-piperidinyl]ethanol; IL 19552; Piportil L4; RP-19552; Pipotiazine Palmitic Ester; Pipotiazine Palmitate

Database IDs

• CAS Number: 37517-26-3
• PubChem SID: 164232694
• PubChem CID: 37767

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.927972
• LogD (pH = 7.4): 8.582153
• Log P: 10.050668
• Molar Refractivity: 207.7145 cm^3
• Polarizability: 81.77226 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid
• Melting Point: 61-63°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - P490700

Antipsychotic.

REFERENCES

• De Schepper, J., et al.: Arzneim.-Forsch., 29, 1056 (1979)
• Ogden, D.A., et al.: J. Pharm. Biomed. Anal., 7, 1273 (1979)