Research chemical
CAS Number: 2549062-60-2
![N-[(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-6-sulfonamide molecular structure, CAS 2549062-60-2](/structure-images/2549062-60-2.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
154583816
Exact Mass
418.1021
InChIKey
XIBKLXNKNOXXFY-UHFFFAOYSA-N
IUPAC Name
N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILES String
O=C1CCc2cc(S(=O)(=O)NCC3(O)CCCc4sccc43)cc3c2N1CC3
No physical property values available.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
N-[(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-6-sulfonamide is identified by CAS 2549062-60-2, with molecular formula C20H22N2O4S2, molecular weight 418.5, InChIKey XIBKLXNKNOXXFY-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Availability, pack size, lead time, and pricing are confirmed through RFQ.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
28
H-bond acceptors
6
H-bond donors
2
Rotatable bonds
4
Ring count
5
Aromatic rings
2
Topological polar surface area
86.71 Ų
Computed LogP
2.09
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.
Structural features
N-[(4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]-11-oxo-1-azatricyclo[6. 3. 1. 0^{4,12}]dodeca-4(12),5,7-triene-6-sulfonamide (CAS 2549062-60-2) is maintained as a commercial cas reference with formula C20H22N2O4S2, molecular weight 418.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.