Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Tetrahydroisoquinolines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Tetrahydroisoquinolines
Alternative Parents	Aralkylamines Organosulfonamides Benzenoids Aminosulfonyl compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Tetrahydroisoquinoline - Aralkylamine - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Secondary aliphatic amine - Secondary amine - Azacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
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)

PNMT Tchem Phenylethanolamine N-methyltransferase (10 Activities)

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

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

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

Associated Targets(non-human)

Bos taurus (956 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	212.270 g/mol
XLogP3	-0.100
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	212.062 Da
Monoisotopic Mass	212.062 Da
Topological Polar Surface Area	80.600 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	296.000
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	C1CNCC2=C1C=CC(=C2)S(=O)(=O)N
IUPAC Name	1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
InChIKey	UGLLZXSYRBMNOS-UHFFFAOYSA-N
INCHI	1S/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)
Isomeric SMILES	C1CNCC2=C1C=CC(=C2)S(=O)(=O)N
PubChem CID	5226
Molecular Weight	212.27

1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide , CAS No.31404-61-2

Specifications