NAV

N-acetylsulfanilyl chloride

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
N-acetylsulfanilyl chloride
DrugBank Accession Number
DB12337
Background

ASC has been investigated for the screening of Patients Undergoing Screening or Surveillance Colonoscopy.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 233.67
Monoisotopic: 232.991342
Chemical Formula
C8H8ClNO3S
Synonyms
  • 4-(acetylamino)benzenesulfonyl chloride
  • ASC
External IDs
  • NSC-127860
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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 acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Acetanilides
Alternative Parents
Benzenesulfonyl chlorides / N-acetylarylamines / Sulfonyls / Sulfonyl chlorides / Organosulfonic acids and derivatives / Acetamides / Secondary carboxylic acid amides / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Acetamide / Acetanilide / Aromatic homomonocyclic compound / Benzenesulfonyl chloride / Benzenesulfonyl group / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / N-acetylarylamine
show 14 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
LIX4M9AIVM
CAS number
121-60-8
InChI Key
GRDXCFKBQWDAJH-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)
IUPAC Name
4-acetamidobenzene-1-sulfonyl chloride
SMILES
CC(=O)NC1=CC=C(C=C1)S(Cl)(=O)=O

References

General References
Not Available
PubChem Compound
8481
PubChem Substance
347828596
ChemSpider
8168
ChEMBL
CHEMBL3185390
ZINC
ZINC000059245654

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.583 mg/mLALOGPS
logP1.47ALOGPS
logP1.16Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)13.39Chemaxon
pKa (Strongest Basic)-4.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area63.24 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity55.12 m3·mol-1Chemaxon
Polarizability21.26 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-231b37321119ab0527f1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0920000000-ddd34f65f0dcff887b69
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f79-0900000000-395bd44c7f9d1541d79d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0390000000-ca54b57eb3cbc96fe898
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01p9-0960000000-08425d42aa918b1114df
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9400000000-7abe4c96cf88f818f587
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]-144.6808
predicted
DeepCCS 1.0 (2019)
[M+H]+147.14865
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.34029
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:00 / Updated at June 12, 2020 16:53