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Database / Pharmaceutical impurity

Pharmaceutical impurity

Methyl 2-Methoxy-5-sulfamoylbenzoate

Methyl 2-Methoxy-5-sulfamoylbenzoate is listed in the pharmaceutical impurity collection under CAS 33045-52-2. Its represented structure has formula C9H11NO5S and a calculated molecular weight of 245.26 g/mol.

2D chemical structure

O O S N H 2 O O O

Chemical identity

Catalog name
Methyl 2-Methoxy-5-sulfamoylbenzoate
Common name
Not available
Chemical name
methyl 2-methoxy-5-sulfamoylbenzoate
CAS
33045-52-2
SMILES
COC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChI
InChI=1S/C9H11NO5S/c1-14-8-4-3-6(16(10,12)13)5-7(8)9(11)15-2/h3-5H,1-2H3,(H2,10,12,13)
InChIKey
MKDYDRQLKPGNNU-UHFFFAOYSA-N
Associated API
Sulpiride

Record ID: A4ccc2b1def9d

Computed properties

C9H11NO5S Molecular formula
245.256 g/molMolecular weight
245.0358 DaMonoisotopic exact mass
95.69 ŲTopological polar surface area
0.1292 Calculated LogP (Wildman–Crippen)
55.7067 cm³/molMolar refractivity (Wildman–Crippen)
5 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.

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 H N O S 0 3 6 9 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 weight245.25628.93
Calculated LogP (Wildman–Crippen)0.129215.17
Topological polar surface area95.6969.41
Hydrogen-bond acceptors565.12
Hydrogen-bond donors138.08
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC9H11NO5Sdimensionless
Molecular weight245.256g/mol
Monoisotopic exact mass245.0358Da
Topological polar surface area95.69Ų
Calculated LogP (Wildman–Crippen)0.1292dimensionless
Molar refractivity (Wildman–Crippen)55.7067cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors1count
Rotatable bonds (strict)3count
Heavy atoms16count
Heteroatoms7count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2222fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area93.0155Ų
Valence electrons88count
Radical electrons0count
Bertz complexity508.6307index
Balaban J3.3835index

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 Methyl 2-Methoxy-5-sulfamoylbenzoate

Qualification and safety assessment of Methyl 2-Methoxy-5-sulfamoylbenzoate

Explore toxicological qualification of Methyl 2-Methoxy-5-sulfamoylbenzoate and ICH M7 mutagenic impurity assessment of Methyl 2-Methoxy-5-sulfamoylbenzoate for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Methyl 2-Methoxy-5-sulfamoylbenzoate and acceptable intake and limit justification for Methyl 2-Methoxy-5-sulfamoylbenzoate. 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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