<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 11:13:39 UTC</creation_date>
  <update_date>2026-08-19 10:26:06 UTC</update_date>
  <accession/>
  <common_name>xyloylsulfamine</common_name>
  <class>SmallMolecule</class>
  <description>Xyloylsulfamine is an organic compound with the formula C15H16N2O3S and an average molecular weight of 304.36 g/mol. Xyloylsulfamine belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds. This compound is categorized under the superclass of benzenoids. It is found in or released from one recorded source: healthcare, pharmaceuticals &amp; veterinary products, specifically antibiotics. Recorded exposure routes for this substance include inhalation and oral administration.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C15H16N2O3S</chemical_formula>
  <average_molecular_weight>304.36</average_molecular_weight>
  <monisotopic_moleculate_weight>304.088163557</monisotopic_moleculate_weight>
  <iupac_name>N-(4-aminobenzenesulfonyl)-3,4-dimethylbenzamide</iupac_name>
  <traditional_iupac>sulfanilyl-3,4-xylamide</traditional_iupac>
  <cas_registry_number>120-34-3</cas_registry_number>
  <smiles>CC1=CC=C(C=C1C)C(=O)NS(=O)(=O)C1=CC=C(N)C=C1</smiles>
  <inchi>InChI=1S/C15H16N2O3S/c1-10-3-4-12(9-11(10)2)15(18)17-21(19,20)14-7-5-13(16)6-8-14/h3-9H,16H2,1-2H3,(H,17,18)</inchi>
  <inchikey>LFAXYIHYMGEIHW-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Benzenesulfonamides</sub_class>
    <direct_parent>Aminobenzenesulfonamides</direct_parent>
    <alternate_parents>
      <alternative_parent>Amino acids and derivatives</alternative_parent>
      <alternative_parent>Aminosulfonyl compounds</alternative_parent>
      <alternative_parent>Aniline and substituted anilines</alternative_parent>
      <alternative_parent>Benzenesulfonyl compounds</alternative_parent>
      <alternative_parent>Benzoic acids and derivatives</alternative_parent>
      <alternative_parent>Benzoyl derivatives</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Organosulfonic acids and derivatives</alternative_parent>
      <alternative_parent>Primary amines</alternative_parent>
      <alternative_parent>o-Xylenes</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Amine</substituent>
      <substituent>Amino acid or derivatives</substituent>
      <substituent>Aminobenzenesulfonamide</substituent>
      <substituent>Aminosulfonyl compound</substituent>
      <substituent>Aniline or substituted anilines</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Benzenesulfonyl group</substituent>
      <substituent>Benzoic acid or derivatives</substituent>
      <substituent>Benzoyl</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>O-xylene</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic sulfonic acid or derivatives</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Organosulfonic acid or derivatives</substituent>
      <substituent>Organosulfur compound</substituent>
      <substituent>Primary amine</substituent>
      <substituent>Sulfonyl</substituent>
      <substituent>Xylene</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>2.5</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.22</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.84</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.36e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.62</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>4.32</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>2.11</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>N-(4-aminobenzenesulfonyl)-3,4-dimethylbenzamide</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>304.36</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>304.088163557</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=CC=C(C=C1C)C(=O)NS(=O)(=O)C1=CC=C(N)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C15H16N2O3S</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C15H16N2O3S/c1-10-3-4-12(9-11(10)2)15(18)17-21(19,20)14-7-5-13(16)6-8-14/h3-9H,16H2,1-2H3,(H,17,18)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>LFAXYIHYMGEIHW-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>89.26</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>83.24</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>31.52</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>-1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7272a13cb8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>67118</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>60466</chemspider_id>
  <kegg_id/>
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  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
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  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
