4456-2251 Screening compound: 6,8-bis(piperidinosulfonyl)benzo[cd]indol-2(1H)-one

4456-2251 Screening compound: 6,8-bis(piperidinosulfonyl)benzo[cd]indol-2(1H)-one
4456-2251 Screening compound: 6,8-bis(piperidinosulfonyl)benzo[cd]indol-2(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4456-2251
6,8-bis(piperidinosulfonyl)benzo[cd]indol-2(1H)-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4456-2251

Molecular Formula

C21H25N3O5S2 (C21 H25 N3 O5 S2)

Compound Name

6,8-bis(piperidinosulfonyl)benzo[cd]indol-2(1H)-one

IUPAC name

911-bis(piperidine-1-sulfonyl)-2-azatricyclo[6.3.1.0^{412}]dodeca-1(11)468(12)9-pentaen-3-one

SMILES

O=C(c1c2c(c(S(N3CCCCC3)(=O)=O)c3)ccc1)Nc2c3S(N1CCCCC1)(=O)=O

InChI

InChI=1S/C21H25N3O5S2/c25-21-16-9-7-8-15-17(30(26,27)23-10-3-1-4-11-23)14-18(20(22-21)19(15)16)31(28,29)24-12-5-2-6-13-24/h7-9,14H,1-6,10-13H2,(H,22,25)

InChI Key

IKFQZWATIAAKLA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02227903

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.58

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.252

Distribution Coefficient, logD

2.030

Water Solubility, LogSw

-3.33

Polar Surface Area

86.380

Acid Dissociation Constant (pKa)

7.57

Base Dissociation Constant (pKb)

-5.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.60

4456-2251 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4456-2251 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4456-2251?
Check Price and Availability of 4456-2251, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4456-2251 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4456-2251
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4456-2251
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4456-2251 available by request