0385-0638 Screening compound: 2-(2,1,3-benzothiadiazole-4-sulfonamido)-5-chloro-N-(2-cyanoethyl)-N-cyclohexylbenzamide

0385-0638 Screening compound: 2-(2,1,3-benzothiadiazole-4-sulfonamido)-5-chloro-N-(2-cyanoethyl)-N-cyclohexylbenzamide
0385-0638 Screening compound: 2-(2,1,3-benzothiadiazole-4-sulfonamido)-5-chloro-N-(2-cyanoethyl)-N-cyclohexylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0385-0638
2-(2,1,3-benzothiadiazole-4-sulfonamido)-5-chloro-N-(2-cyanoethyl)-N-cyclohexylbenzamide

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

0385-0638

Molecular Formula

C22H22ClN5O3S2 (C22 H22 ClN5 O3 S2)

Compound Name

2-(2,1,3-benzothiadiazole-4-sulfonamido)-5-chloro-N-(2-cyanoethyl)-N-cyclohexylbenzamide

IUPAC name

2-(213-benzothiadiazole-4-sulfonamido)-5-chloro-N-(2-cyanoethyl)-N-cyclohexylbenzamide

SMILES

N#CCCN(C1CCCCC1)C(c(cc(cc1)Cl)c1NS(c1cccc2nsnc12)(=O)=O)=O

InChI

InChI=1S/C22H22ClN5O3S2/c23-15-10-11-18(27-33(30,31)20-9-4-8-19-21(20)26-32-25-19)17(14-15)22(29)28(13-5-12-24)16-6-2-1-3-7-16/h4,8-11,14,16,27H,1-3,5-7,13H2

InChI Key

CUBZNNBHLBJGSG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00614360

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.03

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.445

Distribution Coefficient, logD

1.187

Water Solubility, LogSw

-4.65

Polar Surface Area

94.069

Acid Dissociation Constant (pKa)

4.14

Base Dissociation Constant (pKb)

-1.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

0385-0638 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0385-0638 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0385-0638?
Check Price and Availability of 0385-0638, 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 0385-0638 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0385-0638
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0385-0638
  • 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 0385-0638 available by request