NAV

N-Benzyl-4-Sulfamoyl-Benzamide

Identification

Generic Name
N-Benzyl-4-Sulfamoyl-Benzamide
DrugBank Accession Number
DB01748
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 290.338
Monoisotopic: 290.072513014
Chemical Formula
C14H14N2O3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not AvailableHumans
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
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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 n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
N-benzylbenzamides
Alternative Parents
Benzenesulfonamides / Benzenesulfonyl compounds / Benzoyl derivatives / Organosulfonamides / Aminosulfonyl compounds / Secondary carboxylic acid amides / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides
show 1 more
Substituents
Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Benzoyl / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / N-benzylbenzamide / Organic nitrogen compound
show 11 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6LQK8L3YE9
CAS number
Not Available
InChI Key
CZKNSZUJCJHTTM-UHFFFAOYSA-N
InChI
InChI=1S/C14H14N2O3S/c15-20(18,19)13-8-6-12(7-9-13)14(17)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)(H2,15,18,19)
IUPAC Name
N-benzyl-4-sulfamoylbenzamide
SMILES
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=CC=CC=C1

References

General References
Not Available
PubChem Compound
4347
PubChem Substance
46507820
ChemSpider
4194
BindingDB
12013
ChEMBL
CHEMBL302715
ZINC
ZINC000000403946
PDBe Ligand
BSB
PDB Entries
1g4o

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0451 mg/mLALOGPS
logP1.27ALOGPS
logP1.38Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)9.95Chemaxon
pKa (Strongest Basic)-1.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area89.26 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity76.8 m3·mol-1Chemaxon
Polarizability29.74 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9951
Blood Brain Barrier+0.9812
Caco-2 permeable-0.6178
P-glycoprotein substrateNon-substrate0.8313
P-glycoprotein inhibitor INon-inhibitor0.943
P-glycoprotein inhibitor IINon-inhibitor0.7501
Renal organic cation transporterNon-inhibitor0.8551
CYP450 2C9 substrateNon-substrate0.7238
CYP450 2D6 substrateNon-substrate0.8596
CYP450 3A4 substrateNon-substrate0.7376
CYP450 1A2 substrateNon-inhibitor0.9298
CYP450 2C9 inhibitorNon-inhibitor0.7835
CYP450 2D6 inhibitorNon-inhibitor0.9475
CYP450 2C19 inhibitorNon-inhibitor0.9193
CYP450 3A4 inhibitorNon-inhibitor0.8711
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6001
Ames testNon AMES toxic0.8406
CarcinogenicityNon-carcinogens0.7802
BiodegradationNot ready biodegradable0.9717
Rat acute toxicity2.0209 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9903
hERG inhibition (predictor II)Non-inhibitor0.9222
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-MSsplash10-052f-9760000000-fb9c9926afdd449d9f75
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001l-2940000000-054db440e202d081ced7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0190000000-811bab19dcf8e507d982
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004r-9670000000-21fcca91e56c4bc62596
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0910000000-5446da3e1310ef9305ea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-ae131c71cf1bfe4effbd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-8d5474e8fd085cc81c4a
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-182.09044
predicted
DarkChem Lite v0.1.0
[M-H]-159.4465
predicted
DeepCCS 1.0 (2019)
[M+H]+182.78364
predicted
DarkChem Lite v0.1.0
[M+H]+161.84207
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.69224
predicted
DarkChem Lite v0.1.0
[M+Na]+167.87823
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Carbonic anhydrase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion in...
Gene Name
CA2
Uniprot ID
P00918
Uniprot Name
Carbonic anhydrase 2
Molecular Weight
29245.895 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51