Pharmaceutical impurity

Perphenazine Sulfone N1,N4-Dioxide Dihydrochloride (Perphenazine N1,N4,S,S-Tetraoxide Dihydrochloride)

Perphenazine Sulfone N1,N4-Dioxide Dihydrochloride (Perphenazine N1,N4,S,S-Tetraoxide Dihydrochloride) is listed in the pharmaceutical impurity collection. Its represented structure has formula C21H28Cl3N3O5S and a calculated molecular weight of 540.90 g/mol.

2D chemical structure

Chemical identity

Catalog name: Perphenazine Sulfone N1,N4-Dioxide Dihydrochloride (Perphenazine N1,N4,S,S-Tetraoxide Dihydrochloride)
Common name: Perphenazine Sulfone N1,N4-Dioxide Dihydrochloride (Perphenazine N1,N4,S,S-Tetraoxide Dihydrochloride)
Chemical name: 2-[4-[3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol;dihydrochloride
CAS: Not available
SMILES: Cl.Cl.O=S1(=O)c2ccccc2N(CCC[N+]2([O-])CC[N+]([O-])(CCO)CC2)c2cc(Cl)ccc21
InChI: InChI=1S/C21H26ClN3O5S.2ClH/c22-17-6-7-21-19(16-17)23(18-4-1-2-5-20(18)31(21,29)30)8-3-9-24(27)10-12-25(28,13-11-24)14-15-26;;/h1-2,4-7,16,26H,3,8-15H2;2*1H
InChIKey: MJEWIZNODLUGDZ-UHFFFAOYSA-N
Associated API: Matrix - API Family Perphenazine

Record ID: Ad647fa3e05cb

Computed properties

C21H28Cl3N3O5S Molecular formula

540.897 g/molMolecular weight

539.0815 DaMonoisotopic exact mass

103.73 Å²Topological polar surface area

3.4931 Calculated LogP (Wildman–Crippen)

133.0074 cm³/molMolar refractivity (Wildman–Crippen)

6 countHydrogen-bond acceptors

1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 3 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	540.897	88.61
Calculated LogP (Wildman–Crippen)	3.4931	70.61
Topological polar surface area	103.73	74.13
Hydrogen-bond acceptors	6	75.83
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	6	69.73

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C21H28Cl3N3O5S	dimensionless
Molecular weight	540.897	g/mol
Monoisotopic exact mass	539.0815	Da
Topological polar surface area	103.73	Å²
Calculated LogP (Wildman–Crippen)	3.4931	dimensionless
Molar refractivity (Wildman–Crippen)	133.0074	cm³/mol
Hydrogen-bond acceptors	6	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	6	count
Heavy atoms	33	count
Heteroatoms	12	count
Rings	4	count
Aromatic rings	2	count
Aliphatic rings	2	count
Saturated rings	1	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	2	count
Saturated heterocycles	1	count
Aromatic carbocycles	2	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.4286	fraction
Formal charge	0	e
Disconnected components	3	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	210.9864	Å²
Valence electrons	184	count
Radical electrons	0	count
Bertz complexity	1,078.565	index
Balaban J	0	index

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 Perphenazine Sulfone N1,N4-Dioxide Dihydrochloride (Perphenazine N1,N4,S,S-Tetraoxide Dihydrochloride)

Qualification and safety assessment of Perphenazine Sulfone N1,N4-Dioxide Dihydrochloride (Perphenazine N1,N4,S,S-Tetraoxide Dihydrochloride)

Explore toxicological qualification of Perphenazine Sulfone N1,N4-Dioxide Dihydrochloride (Perphenazine N1,N4,S,S-Tetraoxide Dihydrochloride) and ICH M7 mutagenic impurity assessment of Perphenazine Sulfone N1,N4-Dioxide Dihydrochloride (Perphenazine N1,N4,S,S-Tetraoxide Dihydrochloride) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Perphenazine Sulfone N1,N4-Dioxide Dihydrochloride (Perphenazine N1,N4,S,S-Tetraoxide Dihydrochloride) and acceptable intake and limit justification for Perphenazine Sulfone N1,N4-Dioxide Dihydrochloride (Perphenazine N1,N4,S,S-Tetraoxide Dihydrochloride). 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.

Perphenazine Sulfone N1,N4-Dioxide Dihydrochloride

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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