C548-3535 Screening compound: 4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-butyl-N-ethylcyclohexane-1-carboxamide

C548-3535 Screening compound: 4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-butyl-N-ethylcyclohexane-1-carboxamide
C548-3535 Screening compound: 4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-butyl-N-ethylcyclohexane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C548-3535
4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-butyl-N-ethylcyclohexane-1-carboxamide

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

C548-3535

Molecular Formula

C20H30N4O3S2 (C20 H30 N4 O3 S2)

Compound Name

4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-butyl-N-ethylcyclohexane-1-carboxamide

IUPAC name

4-[(213-benzothiadiazole-4-sulfonamido)methyl]-N-butyl-N-ethylcyclohexane-1-carboxamide

SMILES

CCCCN(CC)C(C1CCC(CNS(c2cccc3nsnc23)(=O)=O)CC1)=O

InChI

InChI=1S/C20H30N4O3S2/c1-3-5-13-24(4-2)20(25)16-11-9-15(10-12-16)14-21-29(26,27)18-8-6-7-17-19(18)23-28-22-17/h6-8,15-16,21H,3-5,9-14H2,1-2H3

InChI Key

DMSOQEPSDXSENU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14769692

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.62

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.378

Distribution Coefficient, logD

4.377

Water Solubility, LogSw

-4.00

Polar Surface Area

79.327

Acid Dissociation Constant (pKa)

9.83

Base Dissociation Constant (pKb)

1.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

65.00

C548-3535 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Human Receptors Annotated Library (5376 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with C548-3535 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C548-3535?
Check Price and Availability of C548-3535, 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 C548-3535 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C548-3535
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C548-3535
  • 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 C548-3535 available by request