K781-2122 Screening compound: ethyl 2-[(4-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}-2-nitrophenyl)sulfanyl]acetate

K781-2122 Screening compound: ethyl 2-[(4-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}-2-nitrophenyl)sulfanyl]acetate
K781-2122 Screening compound: ethyl 2-[(4-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}-2-nitrophenyl)sulfanyl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-2122
ethyl 2-[(4-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}-2-nitrophenyl)sulfanyl]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

K781-2122

Molecular Formula

C19H18N2O7S (C19 H18 N2 O7 S)

Compound Name

ethyl 2-[(4-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}-2-nitrophenyl)sulfanyl]acetate

IUPAC name

ethyl 2-[(4-{[(2H-13-benzodioxol-5-yl)methyl]carbamoyl}-2-nitrophenyl)sulfanyl]acetate

SMILES

CCOC(CSc(ccc(C(NCc(cc1)cc2c1OCO2)=O)c1)c1[N+]([O-])=O)=O

InChI

InChI=1S/C19H18N2O7S/c1-2-26-18(22)10-29-17-6-4-13(8-14(17)21(24)25)19(23)20-9-12-3-5-15-16(7-12)28-11-27-15/h3-8H,2,9-11H2,1H3,(H,20,23)

InChI Key

AAUWMBSIRDPWDA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02936806

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.43

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.230

Distribution Coefficient, logD

3.230

Water Solubility, LogSw

-3.66

Polar Surface Area

95.007

Acid Dissociation Constant (pKa)

12.18

Base Dissociation Constant (pKb)

-4.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.30

K781-2122 in Drug Discovery

Included in Screening Libraries

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

Immunological Library (6760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with K781-2122 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-2122?
Check Price and Availability of K781-2122, 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 K781-2122 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-2122
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-2122
  • 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 K781-2122 available by request