Pharmaceutical impurity

Axitinib Impurity 21

Axitinib Impurity 21 is listed in the pharmaceutical impurity collection under CAS 2527-58-4. Its represented structure has formula C16H16N2O2S2 and a calculated molecular weight of 332.45 g/mol.

2D chemical structure

Chemical identity

Catalog name: Axitinib Impurity 21
Common name: Axitinib Impurity 21
Chemical name: N-methyl-2-[[2-(methylcarbamoyl)phenyl]disulfanyl]benzamide
CAS: 2527-58-4
SMILES: CNC(=O)c1ccccc1SSc1ccccc1C(=O)NC
InChI: InChI=1S/C16H16N2O2S2/c1-17-15(19)11-7-3-5-9-13(11)21-22-14-10-6-4-8-12(14)16(20)18-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
InChIKey: JEVCLNJEBFWVPD-UHFFFAOYSA-N
Associated API: Axitinib

Record ID: Acf4cd25116da

Computed properties

C16H16N2O2S2 Molecular formula

332.45 g/molMolecular weight

332.0653 DaMonoisotopic exact mass

58.2 Å²Topological polar surface area

3.2052 Calculated LogP (Wildman–Crippen)

91.3784 cm³/molMolar refractivity (Wildman–Crippen)

4 countHydrogen-bond acceptors

2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

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	332.45	53.85
Calculated LogP (Wildman–Crippen)	3.2052	65.66
Topological polar surface area	58.2	38.88
Hydrogen-bond acceptors	4	50.68
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	5	60.59

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C16H16N2O2S2	dimensionless
Molecular weight	332.45	g/mol
Monoisotopic exact mass	332.0653	Da
Topological polar surface area	58.2	Å²
Calculated LogP (Wildman–Crippen)	3.2052	dimensionless
Molar refractivity (Wildman–Crippen)	91.3784	cm³/mol
Hydrogen-bond acceptors	4	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	5	count
Heavy atoms	22	count
Heteroatoms	6	count
Rings	2	count
Aromatic rings	2	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	2	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.125	fraction
Formal charge	0	e
Disconnected components	1	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	137.0172	Å²
Valence electrons	114	count
Radical electrons	0	count
Bertz complexity	629.851	index
Balaban J	2.2134	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 Axitinib Impurity 21

Qualification and safety assessment of Axitinib Impurity 21

Explore toxicological qualification of Axitinib Impurity 21 and ICH M7 mutagenic impurity assessment of Axitinib Impurity 21 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Axitinib Impurity 21 and acceptable intake and limit justification for Axitinib Impurity 21. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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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