Canonical Smiles	C1=CC=C(C=C1)C(=O)NC2=NN=C(S2)S(=O)(=O)N
IUPAC Name	N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
InChIKey	PMNNJWNEWDGYIV-UHFFFAOYSA-N
INCHI	1S/C9H8N4O3S2/c10-18(15,16)9-13-12-8(17-9)11-7(14)6-4-2-1-3-5-6/h1-5H,(H2,10,15,16)(H,11,12,14)
Isomeric SMILES	C1=CC=C(C=C1)C(=O)NC2=NN=C(S2)S(=O)(=O)N
Molecular Weight	284.3
Reaxy-Rn	269577
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=269577&ln=

Documentation

📋 Safety Data Sheet (SDS)

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Thiadiazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Thiadiazoles
Intermediate Tree Nodes	Not available
Direct Parent	Thiadiazole sulfonamides
Alternative Parents	Benzamides Benzoyl derivatives Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Benzamide - Benzoic acid or derivatives - 1,3,4-thiadiazole-2-sulfonamide - Benzoyl - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
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.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

CA1 Tclin Carbonic anhydrase 1 (2 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase 2 (2 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A498 (42825 Activities)

Molecular Weight	284.300 g/mol
XLogP3	1.400
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	284.004 Da
Monoisotopic Mass	284.004 Da
Topological Polar Surface Area	152.000 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	403.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide , CAS No.86029-44-9

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Advanced Data

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