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Pharmaceutical impurity

Sulfadimethoxine for peak identification

Sulfadimethoxine for peak identification is listed in the pharmaceutical impurity collection under CAS 122-11-2. Its represented structure has formula C12H14N4O4S and a calculated molecular weight of 310.33 g/mol.

2D chemical structure

O N H S O O H 2 N N O N

Chemical identity

Catalog name
Sulfadimethoxine for peak identification
Common name
Sulfadimethoxine for peak identification
Chemical name
4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CAS
122-11-2
SMILES
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
InChI
InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
InChIKey
ZZORFUFYDOWNEF-UHFFFAOYSA-N
Associated API
sulfadimethoxine

Record ID: A65b63d969ce6

Computed properties

C12H14N4O4S Molecular formula
310.335 g/molMolecular weight
310.0736 DaMonoisotopic exact mass
116.43 ŲTopological polar surface area
0.8768 Calculated LogP (Wildman–Crippen)
76.7989 cm³/molMolar refractivity (Wildman–Crippen)
7 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 3 6 9 12 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 weight310.33547.12
Calculated LogP (Wildman–Crippen)0.876823.58
Topological polar surface area116.4380.34
Hydrogen-bond acceptors783.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC12H14N4O4Sdimensionless
Molecular weight310.335g/mol
Monoisotopic exact mass310.0736Da
Topological polar surface area116.43Ų
Calculated LogP (Wildman–Crippen)0.8768dimensionless
Molar refractivity (Wildman–Crippen)76.7989cm³/mol
Hydrogen-bond acceptors7count
Hydrogen-bond donors2count
Rotatable bonds (strict)5count
Heavy atoms21count
Heteroatoms9count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1667fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area121.5353Ų
Valence electrons112count
Radical electrons0count
Bertz complexity709.1727index
Balaban J2.3363index

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 Sulfadimethoxine for peak identification

Qualification and safety assessment of Sulfadimethoxine for peak identification

Explore toxicological qualification of Sulfadimethoxine for peak identification and ICH M7 mutagenic impurity assessment of Sulfadimethoxine for peak identification for evaluation of this impurity in its pharmaceutical context.

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

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