Identification
- Generic Name
- N-Butyl-Benzenesulfonamide
- DrugBank Accession Number
- DB02055
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-Butyl-Benzenesulfonamide (DB02055)
- Weight
- Average: 213.297
Monoisotopic: 213.082349419 - Chemical Formula
- C10H15NO2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- Benzenesulfonyl compounds / Organosulfonamides / Aminosulfonyl compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organic sulfonic acid or derivatives / Organonitrogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- sulfonamide (CHEBI:44237)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- YO7UAW6717
- CAS number
- 3622-84-2
- InChI Key
- IPRJXAGUEGOFGG-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
- IUPAC Name
- N-butylbenzenesulfonamide
- SMILES
- CCCCNS(=O)(=O)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 19241
- PubChem Substance
- 46505191
- ChemSpider
- 18156
- ChEBI
- 44237
- ChEMBL
- CHEMBL479880
- ZINC
- ZINC000001666831
- PDBe Ligand
- NBB
- PDB Entries
- 3bjh / 3cz1 / 3d73 / 3d74 / 3d75 / 3d76 / 3d77 / 3d78 / 3r72
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source boiling point (°C) 314 °C Not Available - Predicted Properties
Property Value Source Water Solubility 0.46 mg/mL ALOGPS logP 1.83 ALOGPS logP 2.13 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 10.19 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.17 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 56.99 m3·mol-1 Chemaxon Polarizability 22.66 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9845 Caco-2 permeable - 0.6057 P-glycoprotein substrate Non-substrate 0.7386 P-glycoprotein inhibitor I Non-inhibitor 0.9138 P-glycoprotein inhibitor II Non-inhibitor 0.9058 Renal organic cation transporter Non-inhibitor 0.8105 CYP450 2C9 substrate Non-substrate 0.6985 CYP450 2D6 substrate Non-substrate 0.8232 CYP450 3A4 substrate Non-substrate 0.6617 CYP450 1A2 substrate Inhibitor 0.5682 CYP450 2C9 inhibitor Non-inhibitor 0.62 CYP450 2D6 inhibitor Non-inhibitor 0.9364 CYP450 2C19 inhibitor Inhibitor 0.6033 CYP450 3A4 inhibitor Non-inhibitor 0.9463 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6423 Ames test Non AMES toxic 0.8651 Carcinogenicity Non-carcinogens 0.8006 Biodegradation Not ready biodegradable 0.7808 Rat acute toxicity 2.0168 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.763 hERG inhibition (predictor II) Non-inhibitor 0.8782
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 153.8902193 predictedDarkChem Lite v0.1.0 [M-H]- 155.2368193 predictedDarkChem Lite v0.1.0 [M-H]- 154.4025193 predictedDarkChem Lite v0.1.0 [M-H]- 143.81883 predictedDeepCCS 1.0 (2019) [M+H]+ 146.99239 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.56511 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52