Chemical identity

Lurasidone Sulfone

CAS 1807607-99-3 · C28H36N4O4S

01Identity

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

Lazychem IDLC-19369
PubChem CID169439115
NameLurasidone Sulfone
CAS RN1807607-99-3
Molecular formulaC28H36N4O4S
Molecular weight524.67 g/mol
IUPAC name(3aR,4S,7R,7aS)-2-(((1R,2R)-2-((4-(1,1-Dioxidobenzo[d]isothiazol-3-yl)piperazin-1-yl)methyl)cyclohexyl)methyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
InChIKeyMAVBUKOHERNHBQ-CVTJIBDQSA-N

02Structure identifiers

2D structurePubChem CID 169439115
2D structure: Lurasidone Sulfone, CAS 1807607-99-3
Structure of Lurasidone Sulfone (CAS 1807607-99-3). LazyChem record. Source identity: PubChem CID 169439115. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC28H36N4O4S
InChIKeyMAVBUKOHERNHBQ-CVTJIBDQSA-N
Ring count7
Defined stereocentres6
Unassigned stereocentres0
SMILESC1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NS(=O)(=O)C4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O
InChIInChI=1S/C28H36N4O4S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)37(35,36)29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1

03Stereochemistry

The published structure contains 6 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres62D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 64Before 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 1807607-99-3 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 1807607-99-3 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Lurasidone

View API and impurity family

Other names

  • (3aR,4S,7R,7aS)-2-[[(1R,2R)-2-[[4-(1,1-Dioxido-1,2-benzisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-4,7-methano-1H-isoindole-1,3(2H)-dione
  • 4,7-Methano-1H-isoindole-1,3(2H)-dione, 2-[[(1R,2R)-2-[[4-(1,1-dioxido-1,2-benzisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-, (3aR,4S,7R,7aS)-
  • Lurasidone DP 5 Impurity

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