palmitic acid 2-[1-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]-4-piperidyl]ethyl ester

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for palmitic acid 2-[1-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]-4-piperidyl]ethyl ester are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is palmitic acid 2-[1-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]-4-piperidyl]ethyl ester?

The molecule palmitic acid 2-[1-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]-4-piperidyl]ethyl ester presents a molecular formula of C40H63N3O4S2 and its IUPAC name is 2-[1-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]piperidin-4-yl]ethyl hexadecanoate.

3D structure

Cartesian coordinates

Geometry of palmitic acid 2-[1-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]-4-piperidyl]ethyl ester in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

palmitic acid 2-[1-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]-4-piperidyl]ethyl ester KTOYYUONFQWSMW-UHFFFAOYSA-N chemical compound 2D structure molecule svg
palmitic acid 2-[1-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]-4-piperidyl]ethyl ester

 

Molecule descriptors

 
IUPAC namepalmitic acid 2-[1-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]-4-piperidyl]ethyl ester
InChI codeInChI=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
InChI KeyKTOYYUONFQWSMW-UHFFFAOYSA-N
SMILESCCCCCCCCCCCCCCCC(=O)OCCC1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C

Physico-Chemical properties

IUPAC name2-[1-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]piperidin-4-yl]ethyl hexadecanoate
Molecular formulaC40H63N3O4S2
Molecular weight714.1
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity
LogP11.6
Topological polar surface area104

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.