5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide

Identification

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Name
5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide
Accession Number
DB07632
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 275.735
Monoisotopic: 274.958995538
Chemical Formula
C8H6ClN3O2S2
InChI Key
PZVGOWIIHCUHAO-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)
IUPAC Name
5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide
SMILES
NS(=O)(=O)C1=NN=C(S1)C1=CC=CC=C1Cl

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
165323
PubChem Substance
99444103
ChemSpider
144930
BindingDB
10875
ChEMBL
CHEMBL360356
HET
D9Z
PDB Entries
3d9z / 3dcc / 4k0t

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.161 mg/mLALOGPS
logP1.62ALOGPS
logP1.67ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)7.07ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area85.94 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity72.93 m3·mol-1ChemAxon
Polarizability24.53 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.7739
Caco-2 permeable-0.5657
P-glycoprotein substrateNon-substrate0.9091
P-glycoprotein inhibitor INon-inhibitor0.9365
P-glycoprotein inhibitor IINon-inhibitor0.9828
Renal organic cation transporterNon-inhibitor0.8842
CYP450 2C9 substrateNon-substrate0.8312
CYP450 2D6 substrateNon-substrate0.7043
CYP450 3A4 substrateNon-substrate0.6546
CYP450 1A2 substrateNon-inhibitor0.558
CYP450 2C9 inhibitorNon-inhibitor0.592
CYP450 2D6 inhibitorNon-inhibitor0.9167
CYP450 2C19 inhibitorInhibitor0.6401
CYP450 3A4 inhibitorNon-inhibitor0.81
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6228
Ames testNon AMES toxic0.7107
CarcinogenicityNon-carcinogens0.7569
BiodegradationNot ready biodegradable0.995
Rat acute toxicity2.4744 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9726
hERG inhibition (predictor II)Non-inhibitor0.9306
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
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as thiadiazole sulfonamides. These are heterocyclic compounds containing a thiazole ring substituted by at least one sulfonamide group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Thiadiazoles
Direct Parent
Thiadiazole sulfonamides
Alternative Parents
Chlorobenzenes / Organosulfonamides / Aryl chlorides / Heteroaromatic compounds / Aminosulfonyl compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Organic oxides
show 1 more
Substituents
1,3,4-thiadiazole-2-sulfonamide / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Monocyclic benzene moiety / Organosulfonic acid amide / Benzenoid / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. 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. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:24 / Updated on September 02, 2019 18:39