4100-1594 Screening compound: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}prop-2-enamide

4100-1594 Screening compound: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}prop-2-enamide
4100-1594 Screening compound: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4100-1594
(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-{4-[(4-methylpyrimidin-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

4100-1594

Molecular Formula

C21H18N4O5S (C21 H18 N4 O5 S)

Compound Name

(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}prop-2-enamide

IUPAC name

(2E)-3-(2H-13-benzodioxol-5-yl)-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}prop-2-enamide

SMILES

Cc1ccnc(NS(c(cc2)ccc2NC(/C=C/c(cc2)cc3c2OCO3)=O)(=O)=O)n1

InChI

InChI=1S/C21H18N4O5S/c1-14-10-11-22-21(23-14)25-31(27,28)17-6-4-16(5-7-17)24-20(26)9-3-15-2-8-18-19(12-15)30-13-29-18/h2-12H,13H2,1H3,(H,24,26)(H,22,23,25)

InChI Key

MBVZGBJUMBTBFZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01336484

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.46

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.997

Distribution Coefficient, logD

2.386

Water Solubility, LogSw

-3.47

Polar Surface Area

100.825

Acid Dissociation Constant (pKa)

6.91

Base Dissociation Constant (pKb)

-0.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

4100-1594 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4100-1594 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4100-1594?
Check Price and Availability of 4100-1594, 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 4100-1594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4100-1594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4100-1594
  • 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 4100-1594 available by request