Chemical identity

(S)-4-Amino-2-(1-(3-hydroxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)isoindoline-1,3-dione

CAS 2487573-05-5 · C18H18N2O6S

01Identity

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

Lazychem IDLC-06587
PubChem CID178343701
Name(S)-4-Amino-2-(1-(3-hydroxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)isoindoline-1,3-dione
CAS RN2487573-05-5
Molecular formulaC18H18N2O6S
Molecular weight390.41 g/mol
IUPAC name(S)-4-amino-2-(1-(3-hydroxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)isoindoline-1,3-dione
InChIKeyXCFPVUKMYSBJCB-CYBMUJFWSA-N

02Structure identifiers

2D structurePubChem CID 178343701
2D structure: (S)-4-Amino-2-(1-(3-hydroxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)isoindoline-1,3-dione, CAS 2487573-05-5
Structure of (S)-4-Amino-2-(1-(3-hydroxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)isoindoline-1,3-dione (CAS 2487573-05-5). LazyChem record. Source identity: PubChem CID 178343701. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC18H18N2O6S
InChIKeyXCFPVUKMYSBJCB-CYBMUJFWSA-N
Ring count3
Defined stereocentres1
Unassigned stereocentres0
SMILESCOC1=C(C=C(C=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)N)O
InChIInChI=1S/C18H18N2O6S/c1-26-15-7-6-10(8-14(15)21)13(9-27(2,24)25)20-17(22)11-4-3-5-12(19)16(11)18(20)23/h3-8,13,21H,9,19H2,1-2H3/t13-/m1/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.

04India 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 2487573-05-5 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 2487573-05-5 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Apremilast

View API and impurity family

Other names

  • Apremilast Impurity 14

Related records from the same parent family

06Documented 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.

07Sources