Sulfabenzamide
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Basic Info
| Common Name | Sulfabenzamide(F06214) |
| 2D Structure | |
| FRCD ID | F06214 |
| CAS Number | 127-71-9 |
| PubChem CID | 5319 |
| Formula | C13H12N2O3S |
| IUPAC Name | N-(4-aminophenyl)sulfonylbenzamide |
| InChI Key | PBCZLFBEBARBBI-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16) |
| Canonical SMILES | C1=CC=C(C=C1)C(=O)NS(=O)(=O)C2=CC=C(C=C2)N |
| Isomeric SMILES | C1=CC=C(C=C1)C(=O)NS(=O)(=O)C2=CC=C(C=C2)N |
| Synonyms |
N-Benzoylsulfanilamide
sulfabenzamide
127-71-9
Sulfabenzide
Sulfabenzid
Sulfabenzoylamide
N-Sulfanilylbenzamide
N-Sulfamylbenzamide
Sulfamylbenzamide
Sulfabenzamid
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonamides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aminobenzenesulfonamides |
| Alternative Parents |
|
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminobenzenesulfonamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Aniline or substituted anilines - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Amino acid or derivatives - Carboxylic acid derivative - Amine - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 276.31 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 402 |
| Monoisotopic Mass | 276.057 |
| Exact Mass | 276.057 |
| XLogP | 0.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9871 |
| Human Intestinal Absorption | HIA+ | 0.9875 |
| Caco-2 Permeability | Caco2+ | 0.5121 |
| P-glycoprotein Substrate | Non-substrate | 0.8888 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9604 |
| Non-inhibitor | 0.8966 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9230 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6401 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7229 |
| CYP450 2D6 Substrate | Non-substrate | 0.8734 |
| CYP450 3A4 Substrate | Non-substrate | 0.7602 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9270 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8533 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8474 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5827 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9934 |
| Non-inhibitor | 0.9595 | |
| AMES Toxicity | Non AMES toxic | 0.9013 |
| Carcinogens | Non-carcinogens | 0.8424 |
| Fish Toxicity | High FHMT | 0.7762 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5936 |
| Honey Bee Toxicity | Low HBT | 0.7913 |
| Biodegradation | Not ready biodegradable | 0.9836 |
| Acute Oral Toxicity | III | 0.8008 |
| Carcinogenicity (Three-class) | Non-required | 0.4918 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9959 | LogS |
| Caco-2 Permeability | 1.1060 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9487 | LD50, mol/kg |
| Fish Toxicity | 2.1970 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1381 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Terrestrial Mammals,Edible Offal | Japan | 0.1ppm | |||
| Milk | Japan | 0.01ppm | |||
| Cattle,Edible Offal | Japan | 0.1ppm | |||
| Other Terrestrial Mammals,Kidney | Japan | 0.1ppm | |||
| Cattle,Kidney | Japan | 0.1ppm | |||
| Other Terrestrial Mammals,Liver | Japan | 0.1ppm | |||
| Cattle,Liver | Japan | 0.1ppm | |||
| Other Terrestrial Mammals,Fat | Japan | 0.1ppm | |||
| Cattle,Fat | Japan | 0.1ppm | |||
| Other Terrestrial Mammals,Muscle | Japan | 0.1ppm | |||
| Cattle,Muscle | Japan | 0.1ppm |