0727-0007 Screening compound: 2-{[4-(4-methylbenzenesulfonyl)piperazin-1-yl]methyl}-4-(propan-2-yl)phenol

0727-0007 Screening compound: 2-{[4-(4-methylbenzenesulfonyl)piperazin-1-yl]methyl}-4-(propan-2-yl)phenol
0727-0007 Screening compound: 2-{[4-(4-methylbenzenesulfonyl)piperazin-1-yl]methyl}-4-(propan-2-yl)phenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 0727-0007
2-{[4-(4-methylbenzenesulfonyl)piperazin-1-yl]methyl}-4-(propan-2-yl)phenol

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

0727-0007

Molecular Formula

C21H28N2O3S (C21 H28 N2 O3 S)

Compound Name

2-{[4-(4-methylbenzenesulfonyl)piperazin-1-yl]methyl}-4-(propan-2-yl)phenol

IUPAC name

2-{[4-(4-methylbenzenesulfonyl)piperazin-1-yl]methyl}-4-(propan-2-yl)phenol

SMILES

CC(C)c(cc1)cc(CN(CC2)CCN2S(c2ccc(C)cc2)(=O)=O)c1O

InChI

InChI=1S/C21H28N2O3S/c1-16(2)18-6-9-21(24)19(14-18)15-22-10-12-23(13-11-22)27(25,26)20-7-4-17(3)5-8-20/h4-9,14,16,24H,10-13,15H2,1-3H3

InChI Key

IYJLDWAHRRCHFK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00499028

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.085

Distribution Coefficient, logD

3.921

Water Solubility, LogSw

-3.74

Polar Surface Area

52.038

Acid Dissociation Constant (pKa)

10.96

Base Dissociation Constant (pKb)

7.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

0727-0007 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 0727-0007 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0727-0007?
Check Price and Availability of 0727-0007, 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 0727-0007 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0727-0007
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0727-0007
  • 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 0727-0007 available by request