Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

2-Chloro-4-[(furan-2-ylmethyl)-amino]-5-sulfamoylbenzoic Acid

2-Chloro-4-[(furan-2-ylmethyl)-amino]-5-sulfamoylbenzoic Acid is listed in the pharmaceutical impurity collection under CAS 4818-59-1. Its represented structure has formula C12H11ClN2O5S and a calculated molecular weight of 330.75 g/mol.

2D chemical structure

H 2 N S O O O O H C l H N O

Chemical identity

Catalog name
2-Chloro-4-[(furan-2-ylmethyl)-amino]-5-sulfamoylbenzoic Acid
Common name
Not available
Chemical name
2-chloro-4-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
CAS
4818-59-1
SMILES
NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1NCc1ccco1
InChI
InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)11(21(14,18)19)4-8(9)12(16)17/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
InChIKey
UXOOVYKVEXGCSH-UHFFFAOYSA-N
Associated API
Furosemide

Record ID: Ab5e92605afb6

Computed properties

C12H11ClN2O5S Molecular formula
330.749 g/molMolecular weight
330.0077 DaMonoisotopic exact mass
122.63 ŲTopological polar surface area
1.8907 Calculated LogP (Wildman–Crippen)
75.8192 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
3 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 Cl 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 weight330.74953.40
Calculated LogP (Wildman–Crippen)1.890740.55
Topological polar surface area122.6382.60
Hydrogen-bond acceptors565.12
Hydrogen-bond donors381.39
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC12H11ClN2O5Sdimensionless
Molecular weight330.749g/mol
Monoisotopic exact mass330.0077Da
Topological polar surface area122.63Ų
Calculated LogP (Wildman–Crippen)1.8907dimensionless
Molar refractivity (Wildman–Crippen)75.8192cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors3count
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 atoms0.0833fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area124.9223Ų
Valence electrons112count
Radical electrons0count
Bertz complexity771.1955index
Balaban J2.4347index

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 2-Chloro-4-[(furan-2-ylmethyl)-amino]-5-sulfamoylbenzoic Acid

Qualification and safety assessment of 2-Chloro-4-[(furan-2-ylmethyl)-amino]-5-sulfamoylbenzoic Acid

Explore toxicological qualification of 2-Chloro-4-[(furan-2-ylmethyl)-amino]-5-sulfamoylbenzoic Acid and ICH M7 mutagenic impurity assessment of 2-Chloro-4-[(furan-2-ylmethyl)-amino]-5-sulfamoylbenzoic Acid for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 2-Chloro-4-[(furan-2-ylmethyl)-amino]-5-sulfamoylbenzoic Acid and acceptable intake and limit justification for 2-Chloro-4-[(furan-2-ylmethyl)-amino]-5-sulfamoylbenzoic Acid. 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 2-Chloro-4-[(furan-2-ylmethyl)-amino]-5-sulfamoylbenzoic Acid

Explore Altox services and software through the Altox Pharma-Hub.