C444-0249 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-{2-[butyl(ethyl)amino]ethyl}piperidine-3-carboxamide

C444-0249 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-{2-[butyl(ethyl)amino]ethyl}piperidine-3-carboxamide
C444-0249 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-{2-[butyl(ethyl)amino]ethyl}piperidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C444-0249
1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-{2-[butyl(ethyl)amino]ethyl}piperidine-3-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

C444-0249

Molecular Formula

C20H31N5O3S2 (C20 H31 N5 O3 S2)

Compound Name

1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-{2-[butyl(ethyl)amino]ethyl}piperidine-3-carboxamide

IUPAC name

n/a

SMILES

CCCCN(CC)CCNC(C(CCC1)CN1S(c1cccc2nsnc12)(=O)=O)=O

InChI

InChI=1S/C20H31N5O3S2/c1-3-5-12-24(4-2)14-11-21-20(26)16-8-7-13-25(15-16)30(27,28)18-10-6-9-17-19(18)23-29-22-17/h6,9-10,16H,3-5,7-8,11-15H2,1-2H3,(H,21,26)/t16-/m0/s1

InChI Key

XGFLDTDIKZKRTC-INIZCTEOSA-N

MDL Number (MFCD)

MFCD14758160

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.63

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.547

Distribution Coefficient, logD

0.644

Water Solubility, LogSw

-2.78

Polar Surface Area

81.027

Acid Dissociation Constant (pKa)

12.73

Base Dissociation Constant (pKb)

9.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

65.00

C444-0249 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Structure:
  • Pool

References: we are preparing a list of scientific research reports with C444-0249 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C444-0249?
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What is the minimum amount of C444-0249 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C444-0249
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C444-0249
  • 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 C444-0249 available by request