Research chemical
CAS Number: 1321875-29-9
![4-(azepane-1-sulfonyl)-N-[3-(dimethylamino)propyl]-N-{4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7,11-tetraen-11-yl}benzamide hydrochloride molecular structure, CAS 1321875-29-9](/structure-images/1321875-29-9.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
44930602
Exact Mass
580.15809
InChIKey
CGDQNFWDYBCQEB-UHFFFAOYSA-N
IUPAC Name
4-(azepan-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
SMILES String
CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2cc3c(cc2s1)OCO3.Cl
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.
4-(azepane-1-sulfonyl)-N-[3-(dimethylamino)propyl]-N-{4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7,11-tetraen-11-yl}benzamide hydrochloride is identified by CAS 1321875-29-9, with molecular formula C26H33ClN4O5S2, molecular weight 581.1, InChIKey CGDQNFWDYBCQEB-UHFFFAOYSA-N.
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Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
38
H-bond acceptors
9
H-bond donors
0
Rotatable bonds
8
Ring count
5
Aromatic rings
3
Topological polar surface area
92.28 Ų
Computed LogP
4.61
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
4-(azepane-1-sulfonyl)-N-[3-(dimethylamino)propyl]-N-{4,6-dioxa-10-thia-12-azatricyclo[7. 3. 0.
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.
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