5742-0779 Screening compound: ethyl 4-[2-(4-methylbenzenesulfonyl)acetamido]benzoate

5742-0779 Screening compound: ethyl 4-[2-(4-methylbenzenesulfonyl)acetamido]benzoate
5742-0779 Screening compound: ethyl 4-[2-(4-methylbenzenesulfonyl)acetamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5742-0779
ethyl 4-[2-(4-methylbenzenesulfonyl)acetamido]benzoate

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

5742-0779

Molecular Formula

C18H19NO5S (C18 H19 NO5 S)

Compound Name

ethyl 4-[2-(4-methylbenzenesulfonyl)acetamido]benzoate

IUPAC name

ethyl 4-[2-(4-methylbenzenesulfonyl)acetamido]benzoate

SMILES

CCOC(c(cc1)ccc1NC(CS(c1ccc(C)cc1)(=O)=O)=O)=O

InChI

InChI=1S/C18H19NO5S/c1-3-24-18(21)14-6-8-15(9-7-14)19-17(20)12-25(22,23)16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3,(H,19,20)

InChI Key

WJCQBCJQXAGNFQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03612705

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.42

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.228

Distribution Coefficient, logD

3.227

Water Solubility, LogSw

-3.35

Polar Surface Area

72.906

Acid Dissociation Constant (pKa)

10.68

Base Dissociation Constant (pKb)

-3.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

5742-0779 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 5742-0779 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5742-0779?
Check Price and Availability of 5742-0779, 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 5742-0779 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5742-0779
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5742-0779
  • 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 5742-0779 available by request