C548-3518 Screening compound: ethyl 4-{4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]cyclohexaneamido}benzoate

C548-3518 Screening compound: ethyl 4-{4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]cyclohexaneamido}benzoate
C548-3518 Screening compound: ethyl 4-{4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]cyclohexaneamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C548-3518
ethyl 4-{4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]cyclohexaneamido}benzoate

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

C548-3518

Molecular Formula

C23H26N4O5S2 (C23 H26 N4 O5 S2)

Compound Name

ethyl 4-{4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]cyclohexaneamido}benzoate

IUPAC name

ethyl 4-{4-[(213-benzothiadiazole-4-sulfonamido)methyl]cyclohexaneamido}benzoate

SMILES

CCOC(c(cc1)ccc1NC(C1CCC(CNS(c2cccc3nsnc23)(=O)=O)CC1)=O)=O

InChI

InChI=1S/C23H26N4O5S2/c1-2-32-23(29)17-10-12-18(13-11-17)25-22(28)16-8-6-15(7-9-16)14-24-34(30,31)20-5-3-4-19-21(20)27-33-26-19/h3-5,10-13,15-16,24H,2,6-9,14H2,1H3,(H,25,28)

InChI Key

MWFDCGXPOOZPJE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14769682

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

502.62

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.476

Distribution Coefficient, logD

4.474

Water Solubility, LogSw

-4.18

Polar Surface Area

106.986

Acid Dissociation Constant (pKa)

9.83

Base Dissociation Constant (pKb)

-1.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.10

C548-3518 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 C548-3518 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C548-3518?
Check Price and Availability of C548-3518, 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 C548-3518 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C548-3518
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C548-3518
  • 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 C548-3518 available by request