4112-2063 Screening compound: (2E)-2-cyano-3-[4-(propan-2-yl)phenyl]-N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}prop-2-enamide

4112-2063 Screening compound: (2E)-2-cyano-3-[4-(propan-2-yl)phenyl]-N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}prop-2-enamide
4112-2063 Screening compound: (2E)-2-cyano-3-[4-(propan-2-yl)phenyl]-N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4112-2063
(2E)-2-cyano-3-[4-(propan-2-yl)phenyl]-N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}prop-2-enamide

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

4112-2063

Molecular Formula

C23H21N5O3S (C23 H21 N5 O3 S)

Compound Name

(2E)-2-cyano-3-[4-(propan-2-yl)phenyl]-N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}prop-2-enamide

IUPAC name

(2E)-2-cyano-3-[4-(propan-2-yl)phenyl]-N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}prop-2-enamide

SMILES

CC(C)c1ccc(/C=C(/C(Nc(cc2)ccc2S(Nc2ncccn2)(=O)=O)=O)\C#N)cc1

InChI

InChI=1S/C23H21N5O3S/c1-16(2)18-6-4-17(5-7-18)14-19(15-24)22(29)27-20-8-10-21(11-9-20)32(30,31)28-23-25-12-3-13-26-23/h3-14,16H,1-2H3,(H,27,29)(H,25,26,28)

InChI Key

WLYLWYAKDOHZSX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02363208

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.591

Distribution Coefficient, logD

2.835

Water Solubility, LogSw

-3.90

Polar Surface Area

101.605

Acid Dissociation Constant (pKa)

6.73

Base Dissociation Constant (pKb)

-1.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

4112-2063 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4112-2063 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-2063?
Check Price and Availability of 4112-2063, 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 4112-2063 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-2063
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-2063
  • 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 4112-2063 available by request