0285-0070 Screening compound: 4-[(4-bromophenyl)amino]-2,6-bis(propan-2-yl)phenyl 4-methylbenzene-1-sulfonate

0285-0070 Screening compound: 4-[(4-bromophenyl)amino]-2,6-bis(propan-2-yl)phenyl 4-methylbenzene-1-sulfonate
0285-0070 Screening compound: 4-[(4-bromophenyl)amino]-2,6-bis(propan-2-yl)phenyl 4-methylbenzene-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0285-0070
4-[(4-bromophenyl)amino]-2,6-bis(propan-2-yl)phenyl 4-methylbenzene-1-sulfonate

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

0285-0070

Molecular Formula

C25H28BrNO3S (C25 H28 BrNO3 S)

Compound Name

4-[(4-bromophenyl)amino]-2,6-bis(propan-2-yl)phenyl 4-methylbenzene-1-sulfonate

IUPAC name

4-[(4-bromophenyl)amino]-26-bis(propan-2-yl)phenyl 4-methylbenzene-1-sulfonate

SMILES

CC(C)c1cc(Nc(cc2)ccc2Br)cc(C(C)C)c1OS(c1ccc(C)cc1)(=O)=O

InChI

InChI=1S/C25H28BrNO3S/c1-16(2)23-14-21(27-20-10-8-19(26)9-11-20)15-24(17(3)4)25(23)30-31(28,29)22-12-6-18(5)7-13-22/h6-17,27H,1-5H3

InChI Key

PCMXMFLLYGJTKS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00624488

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

502.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.868

Distribution Coefficient, logD

7.868

Water Solubility, LogSw

-5.80

Polar Surface Area

45.086

Acid Dissociation Constant (pKa)

19.55

Base Dissociation Constant (pKb)

2.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

0285-0070 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0285-0070 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0285-0070?
Check Price and Availability of 0285-0070, 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 0285-0070 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0285-0070
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0285-0070
  • 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 0285-0070 available by request