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Pharmaceutical impurity

Triflupromazine Sulfoxide N-Oxide

Triflupromazine Sulfoxide N-Oxide is listed in the pharmaceutical impurity collection under CAS 94163-91-4. Its represented structure has formula C18H19F3N2O2S and a calculated molecular weight of 384.42 g/mol.

2D chemical structure

N + O - N S O F F F

Chemical identity

Catalog name
Triflupromazine Sulfoxide N-Oxide
Common name
Triflupromazine Sulfoxide N-Oxide
Chemical name
N,N-dimethyl-3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine oxide
CAS
94163-91-4
SMILES
C[N+](C)([O-])CCCN1c2ccccc2S(=O)c2ccc(C(F)(F)F)cc21
InChI
InChI=1S/C18H19F3N2O2S/c1-23(2,24)11-5-10-22-14-6-3-4-7-16(14)26(25)17-9-8-13(12-15(17)22)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKey
OTLRYPZOEZYXJK-UHFFFAOYSA-N
Associated API
Matrix - API Family Triflupromazine Hydrochloride

Record ID: Ad46fbd719ec6

Computed properties

C18H19F3N2O2S Molecular formula
384.423 g/molMolecular weight
384.1119 DaMonoisotopic exact mass
43.37 ŲTopological polar surface area
4.2879 Calculated LogP (Wildman–Crippen)
94.5258 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C F H N O S 0 4 8 12 16 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight384.42365.75
Calculated LogP (Wildman–Crippen)4.287982.14
Topological polar surface area43.3725.37
Hydrogen-bond acceptors333.13
Hydrogen-bond donors011.28
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC18H19F3N2O2Sdimensionless
Molecular weight384.423g/mol
Monoisotopic exact mass384.1119Da
Topological polar surface area43.37Ų
Calculated LogP (Wildman–Crippen)4.2879dimensionless
Molar refractivity (Wildman–Crippen)94.5258cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors0count
Rotatable bonds (strict)4count
Heavy atoms26count
Heteroatoms8count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area152.0211Ų
Valence electrons140count
Radical electrons0count
Bertz complexity847.0603index
Balaban J2.0476index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Triflupromazine Sulfoxide N-Oxide

Qualification and safety assessment of Triflupromazine Sulfoxide N-Oxide

Explore toxicological qualification of Triflupromazine Sulfoxide N-Oxide and ICH M7 mutagenic impurity assessment of Triflupromazine Sulfoxide N-Oxide for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Triflupromazine Sulfoxide N-Oxide and acceptable intake and limit justification for Triflupromazine Sulfoxide N-Oxide. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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