Chemical identity

AL-4414A free base

CAS 138890-58-1 · C9H15N3O4S3

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-08708
PubChem CID10021513
NameAL-4414A free base
CAS RN138890-58-1
Molecular formulaC9H15N3O4S3
Molecular weight325.4 g/mol
IUPAC name(R)-4-(ethylamino)-2-methyl-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
InChIKeyGJDXMGTZKOMXRY-ZETCQYMHSA-N

02Structure identifiers

2D structurePubChem CID 10021513
2D structure: AL-4414A free base, CAS 138890-58-1
Structure of AL-4414A free base (CAS 138890-58-1). LazyChem record. Source identity: PubChem CID 10021513. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC9H15N3O4S3
InChIKeyGJDXMGTZKOMXRY-ZETCQYMHSA-N
Ring count2
Defined stereocentres1
Unassigned stereocentres0
SMILESCCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C
InChIInChI=1S/C9H15N3O4S3/c1-3-11-7-5-12(2)19(15,16)9-6(7)4-8(17-9)18(10,13)14/h4,7,11H,3,5H2,1-2H3,(H2,10,13,14)/t7-/m0/s1

03Stereochemistry

The published structure contains 1 defined and 0 unassigned tetrahedral stereocentre. The exact wedge-and-dash depiction is shown above.

Defined stereocentres12D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Possible N-nitroso structures

A record-level structural review indicates a possible N-nitroso candidate. This is not a confirmed impurity, formation prediction or analytical finding.

Possible structure candidateUnconfirmed identity
Possible N-nitroso structural candidate related to AL-4414A free base, CAS 138890-58-1
No CAS number, formation claim or analytical confirmation is assigned.

A structural result alone does not establish that a nitrosamine forms. A process-specific and analytical assessment is required.

05India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 138890-58-1 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 138890-58-1 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Names and relationships

Associated parent compound

Brinzolamide

View API and impurity family

Other names

  • Brinzolamide Impurity 10
  • 2H-Thieno(3,2-E)-1,2-thiazine-6-sulfonamide, 4-(ethylamino)-3,4-dihydro-2-methyl-, 1,1-dioxide, (4R)-
  • UNII-WA3PH7063V
  • AL-04414

Related records from the same parent family

07Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

08Sources