8016-9222 Screening compound: 2-chloro-N~3~-{2-[4-(methylsulfonyl)piperazino]phenyl}nicotinamide

8016-9222 Screening compound: 2-chloro-N~3~-{2-[4-(methylsulfonyl)piperazino]phenyl}nicotinamide
8016-9222 Screening compound: 2-chloro-N~3~-{2-[4-(methylsulfonyl)piperazino]phenyl}nicotinamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9222
2-chloro-N~3~-{2-[4-(methylsulfonyl)piperazino]phenyl}nicotinamide

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

8016-9222

Molecular Formula

C17H19ClN4O3S (C17 H19 ClN4 O3 S)

Compound Name

2-chloro-N~3~-{2-[4-(methylsulfonyl)piperazino]phenyl}nicotinamide

IUPAC name

2-chloro-N-[2-(4-methanesulfonylpiperazin-1-yl)phenyl]pyridine-3-carboxamide

SMILES

CS(N(CC1)CCN1c(cccc1)c1NC(c1cccnc1Cl)=O)(=O)=O

InChI

InChI=1S/C17H19ClN4O3S/c1-26(24,25)22-11-9-21(10-12-22)15-7-3-2-6-14(15)20-17(23)13-5-4-8-19-16(13)18/h2-8H,9-12H2,1H3,(H,20,23)

InChI Key

XXFDTYAYGQDKLM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05741596

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.88

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.807

Distribution Coefficient, logD

1.315

Water Solubility, LogSw

-2.96

Polar Surface Area

66.751

Acid Dissociation Constant (pKa)

7.08

Base Dissociation Constant (pKb)

-0.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.41

8016-9222 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 8016-9222 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9222?
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What is the minimum amount of 8016-9222 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9222
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9222
  • 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 8016-9222 available by request