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N-(4-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)phenyl)acetamide , CAS No.438488-87-0

COA

Cas Number: 438488-87-0
Molecular Weight: 409.5
PubChem CID: 1523409

In stock

Item Number

N668644

Grouped product items
SKU	Size	Availability	Price	Qty
N668644-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
N668644-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	N-(4-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)phenyl)acetamide \| N-[4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]phenyl]acetamide \| Oprea1_792252 \| Oprea1_827954 \| BDBM50005485 \| AKOS000808041 \| PD120555 \| EN300-7440326 \| AQ-390/40910

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Naphthalenes
    - Subclass Naphthalene sulfonic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Naphthalenes
Subclass	Naphthalene sulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	1-naphthalene sulfonic acids and derivatives
Alternative Parents	1-naphthalene sulfonamides Sulfanilides Isoindolones Acetanilides N-acetylarylamines Indoles and derivatives Organosulfonamides Tertiary carboxylic acid amides Acetamides Aminosulfonyl compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1-naphthalene sulfonamide - Naphthalene sulfonamide - 1-naphthalene sulfonic acid or derivatives - Acetanilide - Isoindolone - Sulfanilide - Indole or derivatives - Isoindole or derivatives - N-acetylarylamine - Anilide - N-arylamide - Monocyclic benzene moiety - Organosulfonic acid amide - Acetamide - Aminosulfonyl compound - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused 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

Associated Targets(Human)

RORC Tchem Nuclear receptor ROR-gamma (1 Activities)

Discover Target: RORC

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	N-[4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]phenyl]acetamide
INCHI	InChI=1S/C21H19N3O4S/c1-3-24-18-11-12-19(16-5-4-6-17(20(16)18)21(24)26)29(27,28)23-15-9-7-14(8-10-15)22-13(2)25/h4-12,23H,3H2,1-2H3,(H,22,25)
InChIKey	HQYQJCSODDOMTE-UHFFFAOYSA-N
Smiles	CCN1C2=C3C(=C(C=C2)S(=O)(=O)NC4=CC=C(C=C4)NC(=O)C)C=CC=C3C1=O
Isomeric SMILES	CCN1C2=C3C(=C(C=C2)S(=O)(=O)NC4=CC=C(C=C4)NC(=O)C)C=CC=C3C1=O
PubChem CID	1523409
Molecular Weight	409.5

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	409.500 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	409.11 Da
Monoisotopic Mass	409.11 Da
Topological Polar Surface Area	104.000 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	742.000
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

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