2,7-bis(piperidin-1-ylsulfonyl)-9H-fluoren-9-one oxime
Basic information
- CAS
300802-28-2- Standard SMILES
O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N3CCCCC3)ccc1-2)N1CCCCC1- InChIKey
YLRXSLQNJCJWGZ-UHFFFAOYSA-N- Molecular formula
- C23H27N3O5S2
- Average molar mass
- 489.6 g/mol
- Monoisotopic mass
- 489.13921332
Names & identifiers
- Preferred name
- 2,7-bis(piperidin-1-ylsulfonyl)-9H-fluoren-9-one oxime
- IUPAC
- N-[2,7-bis(piperidin-1-ylsulfonyl)fluoren-9-ylidene]hydroxylamine
- English name
- CIL56
- Molecular formula
- C23H27N3O5S2
- Molecular weight
- 489.61
Names & synonyms
CIL56300802-28-22,7-bis(piperidin-1-ylsulfonyl)-9H-fluoren-9-one oximeCA3 - Bio-XCA32,7-Bis(1-piperidinylsulfonyl)-9H-fluoren-9-one oximeMFCD00323348CA3 (CIL56)2,7-Bis-(piperidine-1-sulfonyl)-fluoren-9-one oximeN-[2,7-bis(piperidin-1-ylsulfonyl)fluoren-9-ylidene]hydroxylamineN-[2,7-bis(piperidine-1-sulfonyl)-9H-fluoren-9-ylidene]hydroxylamineCIL-56
Show more names
CIL56(CA3)CA3 (CIL-56)CIL56, 10 mM in DMSOCIL 56CA-3CA 3Recombinant Human CA3 Protein, His TagInhibitor,CIL 56,inhibit,Ferroptosis,CIL56,CIL-56
CIL56; CA3; 2,7-bis(piperidinosulfonyl)-9H-fluoren-9-one oximeYAP1 inhibitor CA3CA3 NEWChemDiv1_019847Oprea1_120721Oprea1_311942MLS000880133CA3(CIL56)
Database identifiers
- CAS
300802-28-2- PubChem CID
- 654092
- ChEMBL
CHEMBL1349063- Nikkaji
- J3.775.189H
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 870
Physicochemical properties
- Boiling point
- 741.7 · 741.7±70.0 °C(Predicted)
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 10 mg/ml; · DMF: 10 mg/ml; DMSO: 10 mg/ml; DMSO:PBS (pH 7.2)(1:9): 0.1 mg/ml; Ethanol: 0.15 mg/ml
- form
- A crystalline solid
- pka
- 10.16 · 10.16±0.20(Predicted)
- color
- White to off-white
- InChI
- 1S/C23H27N3O5S2/c27-24-23-21-15-17(32(28,29)25-11-3-1-4-12-25)7-9-19(21)20-10-8-18(16-22(20)23)33(30,31)26-13-5-2-6-14-26/h7-10,15-16,23H,1-6,11-14H2
- InChIKey
- YLRXSLQNJCJWGZ-UHFFFAOYSA-N
- SMILES
- [S](=O)(=O)(N5CCCCC5)c1cc2c(cc1)c3c(cc(cc3)[S](=O)(=O)N4CCCCC4)C2N=O
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H301-H315-H319-H335
- Precautionary statements
- P260-P270-P264-P308+P311-P301+P310+P330-P405-P501
Chemistry & industry
Applications
UsesCIL56 inhibits YAP/Tead transcriptional activity. Has anti-tumour effects on oesophageal adenocarcinoma with therapeutic potential in combination with 5-FU. Involved in ferroptosis, mediated by iron-dependent ROS.
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Compound notes
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