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Research chemical

4-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)phenyl benzenesulfonate

CAS Number: 1005164-15-7

Chemical structure
4-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)phenyl benzenesulfonate molecular structure, CAS 1005164-15-7

Product details

Identity & specification

Molecular formula
C21H19NO5S
Molecular weight
397.4 g/mol
Product type
Research-use catalog compound
Documentation
COA / SDS available by request

For laboratory research and professional procurement workflows.

Technical identifiers

Show PubChem, InChIKey, IUPAC, and SMILES

PubChem CID

2936736

Exact Mass

397.098394

InChIKey

QZILCGXCVLXCKE-UHFFFAOYSA-N

IUPAC Name

[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] benzenesulfonate

SMILES String

O=C1C2C3CCC(C3)C2C(=O)N1c1ccc(OS(=O)(=O)c2ccccc2)cc1

Physical Properties

No physical property values available.

Show more physical data

XLogP

3.6

Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.

Computed Structure Descriptors

Show calculated structure fields

Heavy atom count

28

H-bond acceptors

6

H-bond donors

0

Rotatable bonds

4

Ring count

5

Aromatic rings

2

Topological polar surface area

80.75 Ų

Computed LogP

2.99

Fragment-like structure rule

No

Lead-like structure rule

No

Drug-like structure rule

Yes

Structure family

n heterocycle ligand

Precious metal motif

No

Transition metal motif

No

Phosphine ligand motif

No

N-heterocycle motif

Yes

Boronic acid motif

No

Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.

Catalog Facts

Structural features

4-(3,5-Dioxo-4-azatricyclo[5. 2. 1. 0~2,6~]dec-4-yl)phenyl benzenesulfonate (CAS 1005164-15-7) is an English MolGraph catalog reference, molecular formula C21H19NO5S and molecular weight 397. 40 g/mol.

Sourcing context

Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.

Research use context

Use this page to review identity data, application tags, sourcing readiness, and RFQ context for heterocyclic building-block research, bioactivity screening workflows, research chemical sourcing.

Documentation needs

Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.

Applications & Classification

Bioactivity ScreeningHeterocyclic Building BlocksResearch Chemical SourcingResearch intermediateCustom synthesis building blockCustom synthesis and catalog availability reviewCOA, SDS, pricing, and fulfillment workflow
Biological target reference

ChEMBL reports experimental activity evidence for: Nuclear receptor ROR-gamma (Mus musculus) — 2 assays; ATPase family AAA domain-containing protein 5 (Homo sapiens) — 2 assays; Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.

Nuclear receptor ROR-gamma

Mus musculus · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 4.75

Experimental evidence source: ChEMBL

ATPase family AAA domain-containing protein 5

Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents

Experimental evidence source: ChEMBL

Tyrosyl-DNA phosphodiesterase 1

Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents

Experimental evidence source: ChEMBL

Safety & Handling

Safety and handling reference content is available through documentation requests.

For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.

Catalog navigation

Related Catalog Entries

Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.

Structure similarity2-[4-(benzyloxy)phenyl]hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dioneView related compound →Structure similarity2-[4-(4-methoxyphenoxy)phenyl]hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dioneView related compound →Structure similarity4-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)phenyl 2-fluorobenzoateView related compound →Structure similarity2-(3-methoxyphenyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dioneView related compound →Structure similarityN-benzyl-4-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)benzamideView related compound →

Procurement questions

What are the key identifiers for 4-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)phenyl benzenesulfonate (CAS 1005164-15-7)?

4-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)phenyl benzenesulfonate is identified by CAS 1005164-15-7, with molecular formula C21H19NO5S, molecular weight 397.4, InChIKey QZILCGXCVLXCKE-UHFFFAOYSA-N.

Does CAS 1005164-15-7 have reported biological target evidence?

ChEMBL contains qualifying experimental assay evidence associated with Nuclear receptor ROR-gamma, ATPase family AAA domain-containing protein 5, Tyrosyl-DNA phosphodiesterase 1. These records do not establish therapeutic efficacy or clinical use.

Can I request a COA for CAS 1005164-15-7?

Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.

Can I request supplier SDS for 4-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)phenyl benzenesulfonate?

Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.

Is CAS 1005164-15-7 available for quotation?

Availability, pack size, lead time, and pricing are confirmed through RFQ.

Can MolGraph support bulk sourcing or custom synthesis review?

Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.