C548-3450 Screening compound: 4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-(2-bromophenyl)cyclohexane-1-carboxamide

C548-3450 Screening compound: 4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-(2-bromophenyl)cyclohexane-1-carboxamide
C548-3450 Screening compound: 4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-(2-bromophenyl)cyclohexane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C548-3450
4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-(2-bromophenyl)cyclohexane-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

C548-3450

Molecular Formula

C20H21BrN4O3S2 (C20 H21 BrN4 O3 S2)

Compound Name

4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-(2-bromophenyl)cyclohexane-1-carboxamide

IUPAC name

4-[(213-benzothiadiazole-4-sulfonamido)methyl]-N-(2-bromophenyl)cyclohexane-1-carboxamide

SMILES

O=C(C1CCC(CNS(c2cccc3nsnc23)(=O)=O)CC1)Nc(cccc1)c1Br

InChI

InChI=1S/C20H21BrN4O3S2/c21-15-4-1-2-5-16(15)23-20(26)14-10-8-13(9-11-14)12-22-30(27,28)18-7-3-6-17-19(18)25-29-24-17/h1-7,13-14,22H,8-12H2,(H,23,26)

InChI Key

KSWPHCHFIVCVLZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14769634

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

509.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.435

Distribution Coefficient, logD

4.434

Water Solubility, LogSw

-4.51

Polar Surface Area

85.535

Acid Dissociation Constant (pKa)

9.83

Base Dissociation Constant (pKb)

-1.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

C548-3450 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 C548-3450 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C548-3450?
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What is the minimum amount of C548-3450 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C548-3450
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C548-3450
  • 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 C548-3450 available by request