N-Butyl-Benzenesulfonamide

Identification

Generic Name
N-Butyl-Benzenesulfonamide
DrugBank Accession Number
DB02055
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 213.297
Monoisotopic: 213.082349419
Chemical Formula
C10H15NO2S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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
Medicalerrors
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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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
boiling point (°C)314 °CNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.46 mg/mLALOGPS
logP1.83ALOGPS
logP2.13ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)10.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.99 m3·mol-1ChemAxon
Polarizability22.66 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9845
Caco-2 permeable-0.6057
P-glycoprotein substrateNon-substrate0.7386
P-glycoprotein inhibitor INon-inhibitor0.9138
P-glycoprotein inhibitor IINon-inhibitor0.9058
Renal organic cation transporterNon-inhibitor0.8105
CYP450 2C9 substrateNon-substrate0.6985
CYP450 2D6 substrateNon-substrate0.8232
CYP450 3A4 substrateNon-substrate0.6617
CYP450 1A2 substrateInhibitor0.5682
CYP450 2C9 inhibitorNon-inhibitor0.62
CYP450 2D6 inhibitorNon-inhibitor0.9364
CYP450 2C19 inhibitorInhibitor0.6033
CYP450 3A4 inhibitorNon-inhibitor0.9463
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6423
Ames testNon AMES toxic0.8651
CarcinogenicityNon-carcinogens0.8006
BiodegradationNot ready biodegradable0.7808
Rat acute toxicity2.0168 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.763
hERG inhibition (predictor II)Non-inhibitor0.8782
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Mass Spectrum (Electron Ionization)MSsplash10-00bc-8900000000-6d3edc2b6cee3acc8852
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0900000000-ac17d7bd97de41746cb5
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0900000000-4b3fba1a84e8a9817ce9
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0900000000-0be94919e879316d19cd
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0900000000-b21e55783effd7b7e375
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-052g-5900000000-5d23dc1ef544f9511251
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-052f-5900000000-2fa472f57a904ec60c24
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52