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Pharmaceutical impurity

Gliquidone reference

Gliquidone reference is listed in the pharmaceutical impurity collection under CAS 33342-05-1. Its represented structure has formula C27H33N3O6S and a calculated molecular weight of 527.64 g/mol.

2D chemical structure

O O N S O O H N O H N O

Chemical identity

Catalog name
Gliquidone reference
Common name
Gliquidone reference
Chemical name
1-cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]phenyl]sulfonylurea
CAS
33342-05-1
SMILES
COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C
InChI
InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
InChIKey
LLJFMFZYVVLQKT-UHFFFAOYSA-N

Record ID: A403fc66e0e65

Computed properties

C27H33N3O6S Molecular formula
527.643 g/molMolecular weight
527.209 DaMonoisotopic exact mass
121.88 ŲTopological polar surface area
3.5185 Calculated LogP (Wildman–Crippen)
137.9357 cm³/molMolar refractivity (Wildman–Crippen)
6 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

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

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 8 16 24 32 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 weight527.64387.60
Calculated LogP (Wildman–Crippen)3.518571.12
Topological polar surface area121.8882.34
Hydrogen-bond acceptors675.83
Hydrogen-bond donors264.87
Rotatable bonds (strict)776.94

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC27H33N3O6Sdimensionless
Molecular weight527.643g/mol
Monoisotopic exact mass527.209Da
Topological polar surface area121.88Ų
Calculated LogP (Wildman–Crippen)3.5185dimensionless
Molar refractivity (Wildman–Crippen)137.9357cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors2count
Rotatable bonds (strict)7count
Heavy atoms37count
Heteroatoms10count
Rings4count
Aromatic rings2count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.4444fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area217.1694Ų
Valence electrons198count
Radical electrons0count
Bertz complexity1,297.9216index
Balaban J1.4108index

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 Gliquidone reference

Qualification and safety assessment of Gliquidone reference

Explore toxicological qualification of Gliquidone reference and ICH M7 mutagenic impurity assessment of Gliquidone reference for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Gliquidone reference and acceptable intake and limit justification for Gliquidone reference. 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.

Discuss an assessment for Gliquidone reference

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