8017-4416 Screening compound: N-(2,1,3-benzothiadiazol-4-yl)-4-(morpholin-4-yl)-3-nitrobenzamide

8017-4416 Screening compound: N-(2,1,3-benzothiadiazol-4-yl)-4-(morpholin-4-yl)-3-nitrobenzamide
8017-4416 Screening compound: N-(2,1,3-benzothiadiazol-4-yl)-4-(morpholin-4-yl)-3-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-4416
N-(2,1,3-benzothiadiazol-4-yl)-4-(morpholin-4-yl)-3-nitrobenzamide

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

8017-4416

Molecular Formula

C17H15N5O4S (C17 H15 N5 O4 S)

Compound Name

N-(2,1,3-benzothiadiazol-4-yl)-4-(morpholin-4-yl)-3-nitrobenzamide

IUPAC name

N-(213-benzothiadiazol-4-yl)-4-(morpholin-4-yl)-3-nitrobenzamide

SMILES

[O-][N+](c(cc(cc1)C(Nc2cccc3nsnc23)=O)c1N1CCOCC1)=O

InChI

InChI=1S/C17H15N5O4S/c23-17(18-12-2-1-3-13-16(12)20-27-19-13)11-4-5-14(15(10-11)22(24)25)21-6-8-26-9-7-21/h1-5,10H,6-9H2,(H,18,23)

InChI Key

XKTMNXWDQKEXGO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06016873

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.4

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.873

Distribution Coefficient, logD

2.756

Water Solubility, LogSw

-3.52

Polar Surface Area

87.725

Acid Dissociation Constant (pKa)

7.91

Base Dissociation Constant (pKb)

-1.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

8017-4416 in Drug Discovery

Included in Screening Libraries

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

PI3K-Targeted Library (17255 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8017-4416 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-4416?
Check Price and Availability of 8017-4416, 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 8017-4416 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-4416
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-4416
  • 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 8017-4416 available by request