4114-0081 Screening compound: methyl 2-{2-[2-(4-chlorobenzenesulfonyl)ethyl]-1H-1,3-benzodiazol-1-yl}acetate

4114-0081 Screening compound: methyl 2-{2-[2-(4-chlorobenzenesulfonyl)ethyl]-1H-1,3-benzodiazol-1-yl}acetate
4114-0081 Screening compound: methyl 2-{2-[2-(4-chlorobenzenesulfonyl)ethyl]-1H-1,3-benzodiazol-1-yl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4114-0081
methyl 2-{2-[2-(4-chlorobenzenesulfonyl)ethyl]-1H-1,3-benzodiazol-1-yl}acetate

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

4114-0081

Molecular Formula

C18H17ClN2O4S (C18 H17 ClN2 O4 S)

Compound Name

methyl 2-{2-[2-(4-chlorobenzenesulfonyl)ethyl]-1H-1,3-benzodiazol-1-yl}acetate

IUPAC name

methyl 2-{2-[2-(4-chlorobenzenesulfonyl)ethyl]-1H-13-benzodiazol-1-yl}acetate

SMILES

COC(Cn1c(cccc2)c2nc1CCS(c(cc1)ccc1Cl)(=O)=O)=O

InChI

InChI=1S/C18H17ClN2O4S/c1-25-18(22)12-21-16-5-3-2-4-15(16)20-17(21)10-11-26(23,24)14-8-6-13(19)7-9-14/h2-9H,10-12H2,1H3

InChI Key

OHJLERIFHFCJJK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02814001

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.86

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.096

Distribution Coefficient, logD

2.983

Water Solubility, LogSw

-3.51

Polar Surface Area

60.758

Acid Dissociation Constant (pKa)

18.05

Base Dissociation Constant (pKb)

6.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

4114-0081 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

New Agro Library (44492 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Others
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4114-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4114-0081?
Check Price and Availability of 4114-0081, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4114-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4114-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4114-0081
  • 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 4114-0081 available by request