NAV

N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide

Identification

Generic Name
N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide
DrugBank Accession Number
DB07115
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 374.863
Monoisotopic: 374.016176065
Chemical Formula
C14H15ClN2O4S2
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 13Not 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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 / Chlorobenzenes / Organosulfonamides / Aryl chlorides / Aminosulfonyl compounds / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Organic oxides / Hydrocarbon derivatives
Substituents
Aminosulfonyl compound / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzenesulfonamide / Benzenesulfonyl group / Chlorobenzene / Halobenzene / Hydrocarbon derivative / Organic nitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IPPUTOHDQOYDIL-UHFFFAOYSA-N
InChI
InChI=1S/C14H15ClN2O4S2/c1-17(10-11-2-4-12(15)5-3-11)23(20,21)14-8-6-13(7-9-14)22(16,18)19/h2-9H,10H2,1H3,(H2,16,18,19)
IUPAC Name
N1-[(4-chlorophenyl)methyl]-N1-methylbenzene-1,4-disulfonamide
SMILES
CN(CC1=CC=C(Cl)C=C1)S(=O)(=O)C1=CC=C(C=C1)S(N)(=O)=O

References

General References
Not Available
PubChem Compound
17414308
PubChem Substance
99443586
ChemSpider
11132454
ZINC
ZINC000009051936
PDBe Ligand
4MD
PDB Entries
3da2

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 Solubility0.0436 mg/mLALOGPS
logP2.15ALOGPS
logP1.96Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area97.54 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity89.58 m3·mol-1Chemaxon
Polarizability35.6 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.996
Blood Brain Barrier+0.8668
Caco-2 permeable-0.5668
P-glycoprotein substrateNon-substrate0.7452
P-glycoprotein inhibitor INon-inhibitor0.9117
P-glycoprotein inhibitor IINon-inhibitor0.9204
Renal organic cation transporterNon-inhibitor0.7941
CYP450 2C9 substrateNon-substrate0.6848
CYP450 2D6 substrateNon-substrate0.8224
CYP450 3A4 substrateNon-substrate0.5789
CYP450 1A2 substrateInhibitor0.5199
CYP450 2C9 inhibitorInhibitor0.511
CYP450 2D6 inhibitorNon-inhibitor0.8765
CYP450 2C19 inhibitorInhibitor0.5145
CYP450 3A4 inhibitorNon-inhibitor0.5345
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6398
Ames testNon AMES toxic0.787
CarcinogenicityNon-carcinogens0.7137
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3693 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8892
hERG inhibition (predictor II)Non-inhibitor0.7736
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-MSsplash10-0zi0-1910000000-b385517649a441c30582
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0019000000-bb975da6d95f6da32e9d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-ecb1512e9aacaab4d40f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0349000000-be23c8f44d567f354ced
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1009000000-d919d0fabc9acef52547
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0036-3961000000-d0e078df5a7a5ded13cf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-9002000000-580707909440f502ec94
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]-179.57848
predicted
DeepCCS 1.0 (2019)
[M+H]+181.9365
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.6747
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Carbonic anhydrase 13
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Reversible hydration of carbon dioxide.
Gene Name
CA13
Uniprot ID
Q8N1Q1
Uniprot Name
Carbonic anhydrase 13
Molecular Weight
29442.895 Da
References
  1. 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 September 15, 2010 21:19 / Updated at June 12, 2020 16:52