C548-3550 Screening compound: N-({4-[4-(pyridin-2-yl)piperazine-1-carbonyl]cyclohexyl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide

C548-3550 Screening compound: N-({4-[4-(pyridin-2-yl)piperazine-1-carbonyl]cyclohexyl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide
C548-3550 Screening compound: N-({4-[4-(pyridin-2-yl)piperazine-1-carbonyl]cyclohexyl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C548-3550
N-({4-[4-(pyridin-2-yl)piperazine-1-carbonyl]cyclohexyl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide

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

C548-3550

Molecular Formula

C23H28N6O3S2 (C23 H28 N6 O3 S2)

Compound Name

N-({4-[4-(pyridin-2-yl)piperazine-1-carbonyl]cyclohexyl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide

IUPAC name

N-({4-[4-(pyridin-2-yl)piperazine-1-carbonyl]cyclohexyl}methyl)-213-benzothiadiazole-4-sulfonamide

SMILES

O=C(C1CCC(CNS(c2cccc3nsnc23)(=O)=O)CC1)N(CC1)CCN1c1ncccc1

InChI

InChI=1S/C23H28N6O3S2/c30-23(29-14-12-28(13-15-29)21-6-1-2-11-24-21)18-9-7-17(8-10-18)16-25-34(31,32)20-5-3-4-19-22(20)27-33-26-19/h1-6,11,17-18,25H,7-10,12-16H2

InChI Key

XQKBEACQLQRSMM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14769701

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

500.65

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.779

Distribution Coefficient, logD

3.769

Water Solubility, LogSw

-4.14

Polar Surface Area

91.561

Acid Dissociation Constant (pKa)

9.83

Base Dissociation Constant (pKb)

5.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.80

C548-3550 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Epigenetics Focused Set (26518 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with C548-3550 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C548-3550?
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What is the minimum amount of C548-3550 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C548-3550
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C548-3550
  • 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 C548-3550 available by request