Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonamides
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonamides
Alternative Parents	Benzenesulfonyl compounds Anilides N-arylamides Organosulfonamides Aminosulfonyl compounds Secondary carboxylic acid amides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Benzenesulfonamide - Benzenesulfonyl group - Anilide - N-arylamide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic homopolycyclic compound
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.
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)

CA12 Tclin Carbonic anhydrase 12 (1 Activities)

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

CA9 Tclin Carbonic anhydrase 9 (1 Activities)

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

CA3 Tclin Carbonic anhydrase III (753 Activities)

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

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

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

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	334.400 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	334.135 Da
Monoisotopic Mass	334.135 Da
Topological Polar Surface Area	97.600 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	546.000
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

Solution Calculators

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Reviews

Canonical Smiles	C1C2CC3CC1CC(C2)(C3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)N
IUPAC Name	N-(4-sulfamoylphenyl)adamantane-1-carboxamide
InChIKey	NKVYMPGWVALANJ-UHFFFAOYSA-N
INCHI	1S/C17H22N2O3S/c18-23(21,22)15-3-1-14(2-4-15)19-16(20)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,19,20)(H2,18,21,22)
Isomeric SMILES	C1C2CC3CC1CC(C2)(C3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)N
Molecular Weight	334.4
Reaxy-Rn	2776805
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2776805&ln=

N-(4-sulfamoylphenyl)adamantane-1-carboxamide , CAS No.24224-96-2

Specifications