C200-8870 Screening compound: 4-[4-(tert-butyl)benzyl]-2-(3-methoxyphenyl)-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione

C200-8870 Screening compound: 4-[4-(tert-butyl)benzyl]-2-(3-methoxyphenyl)-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
C200-8870 Screening compound: 4-[4-(tert-butyl)benzyl]-2-(3-methoxyphenyl)-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound C200-8870
4-[4-(tert-butyl)benzyl]-2-(3-methoxyphenyl)-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione

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

C200-8870

Molecular Formula

C25H26N2O4S (C25 H26 N2 O4 S)

Compound Name

4-[4-(tert-butyl)benzyl]-2-(3-methoxyphenyl)-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione

IUPAC name

4-[(4-tert-butylphenyl)methyl]-2-(3-methoxyphenyl)-34-dihydro-2H-1lambda624-benzothiadiazine-113-trione

SMILES

CC(C)(C)c1ccc(CN(c(cccc2)c2S(N2c3cc(OC)ccc3)(=O)=O)C2=O)cc1

InChI

InChI=1S/C25H26N2O4S/c1-25(2,3)19-14-12-18(13-15-19)17-26-22-10-5-6-11-23(22)32(29,30)27(24(26)28)20-8-7-9-21(16-20)31-4/h5-16H,17H2,1-4H3

InChI Key

QOVJZWFTZVSZBZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14728922

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.191

Distribution Coefficient, logD

6.191

Water Solubility, LogSw

-5.48

Polar Surface Area

54.286

Acid Dissociation Constant (pKa)

28.24

Base Dissociation Constant (pKb)

-10.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

C200-8870 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 C200-8870 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C200-8870?
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What is the minimum amount of C200-8870 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C200-8870
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C200-8870
  • 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 C200-8870 available by request