8003-3798 Screening compound: 4-({[4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinyliden]methyl}amino)-N-(4-ethoxyphenyl)-1-benzenesulfonamide

8003-3798 Screening compound: 4-({[4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinyliden]methyl}amino)-N-(4-ethoxyphenyl)-1-benzenesulfonamide
8003-3798 Screening compound: 4-({[4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinyliden]methyl}amino)-N-(4-ethoxyphenyl)-1-benzenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8003-3798
4-({[4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinyliden]methyl}amino)-N-(4-ethoxyphenyl)-1-benzenesulfonamide

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

8003-3798

Molecular Formula

C19H18N4O5S2 (C19 H18 N4 O5 S2)

Compound Name

4-({[4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinyliden]methyl}amino)-N-(4-ethoxyphenyl)-1-benzenesulfonamide

IUPAC name

4-{[(46-dioxo-2-sulfanylidene-13-diazinan-5-ylidene)methyl]amino}-N-(4-ethoxyphenyl)benzene-1-sulfonamide

SMILES

CCOc(cc1)ccc1NS(c(cc1)ccc1NC=C(C(NC(N1)=S)=O)C1=O)(=O)=O

InChI

InChI=1S/C19H18N4O5S2/c1-2-28-14-7-3-13(4-8-14)23-30(26,27)15-9-5-12(6-10-15)20-11-16-17(24)21-19(29)22-18(16)25/h3-11,20,23H,2H2,1H3,(H2,21,22,24,25,29)

InChI Key

KIMMRMUIFZGPAF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00697422

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.51

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.808

Distribution Coefficient, logD

2.375

Water Solubility, LogSw

-3.52

Polar Surface Area

109.000

Acid Dissociation Constant (pKa)

7.17

Base Dissociation Constant (pKb)

2.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.53

8003-3798 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 8003-3798 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8003-3798?
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What is the minimum amount of 8003-3798 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8003-3798
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8003-3798
  • 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 8003-3798 available by request