8009-5045 Screening compound: pyridin-3-yl 2-chloro-5-(piperidine-1-sulfonyl)benzoate

8009-5045 Screening compound: pyridin-3-yl 2-chloro-5-(piperidine-1-sulfonyl)benzoate
8009-5045 Screening compound: pyridin-3-yl 2-chloro-5-(piperidine-1-sulfonyl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-5045
pyridin-3-yl 2-chloro-5-(piperidine-1-sulfonyl)benzoate

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

8009-5045

Molecular Formula

C17H17ClN2O4S (C17 H17 ClN2 O4 S)

Compound Name

pyridin-3-yl 2-chloro-5-(piperidine-1-sulfonyl)benzoate

IUPAC name

pyridin-3-yl 2-chloro-5-(piperidine-1-sulfonyl)benzoate

SMILES

O=C(c(cc(cc1)S(N2CCCCC2)(=O)=O)c1Cl)Oc1cnccc1

InChI

InChI=1S/C17H17ClN2O4S/c18-16-7-6-14(25(22,23)20-9-2-1-3-10-20)11-15(16)17(21)24-13-5-4-8-19-12-13/h4-8,11-12H,1-3,9-10H2

InChI Key

BQRXJKBEVIVMOM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01821641

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.85

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.132

Distribution Coefficient, logD

3.132

Water Solubility, LogSw

-3.86

Polar Surface Area

61.845

Acid Dissociation Constant (pKa)

28.03

Base Dissociation Constant (pKb)

2.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

8009-5045 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool

References: we are preparing a list of scientific research reports with 8009-5045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-5045?
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What is the minimum amount of 8009-5045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-5045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-5045
  • 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 8009-5045 available by request