5742-0540 Screening compound: 3-(4-methylbenzenesulfonyl)-1-[2-(4-sulfamoylphenyl)ethyl]urea

5742-0540 Screening compound: 3-(4-methylbenzenesulfonyl)-1-[2-(4-sulfamoylphenyl)ethyl]urea
5742-0540 Screening compound: 3-(4-methylbenzenesulfonyl)-1-[2-(4-sulfamoylphenyl)ethyl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound 5742-0540
3-(4-methylbenzenesulfonyl)-1-[2-(4-sulfamoylphenyl)ethyl]urea

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

5742-0540

Molecular Formula

C16H19N3O5S2 (C16 H19 N3 O5 S2)

Compound Name

3-(4-methylbenzenesulfonyl)-1-[2-(4-sulfamoylphenyl)ethyl]urea

IUPAC name

3-(4-methylbenzenesulfonyl)-1-[2-(4-sulfamoylphenyl)ethyl]urea

SMILES

Cc(cc1)ccc1S(NC(NCCc(cc1)ccc1S(N)(=O)=O)=O)(=O)=O

InChI

InChI=1S/C16H19N3O5S2/c1-12-2-6-15(7-3-12)26(23,24)19-16(20)18-11-10-13-4-8-14(9-5-13)25(17,21)22/h2-9H,10-11H2,1H3,(H2,17,21,22)(H2,18,19,20)

InChI Key

CBPORDHWPIQEPF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03488830

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.48

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.965

Distribution Coefficient, logD

-1.801

Water Solubility, LogSw

-2.15

Polar Surface Area

116.045

Acid Dissociation Constant (pKa)

4.63

Base Dissociation Constant (pKb)

-3.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.80

5742-0540 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Therapeutical Diversity Annotated Library (7563 compounds)

Carbonic Anhydrase II Library (4939 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 5742-0540 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5742-0540?
Check Price and Availability of 5742-0540, 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 5742-0540 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5742-0540
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5742-0540
  • 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 5742-0540 available by request