D097-0008 Screening compound: N~1~-(3-benzoyl-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)-4-nitrobenzamide

D097-0008 Screening compound: N~1~-(3-benzoyl-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)-4-nitrobenzamide
D097-0008 Screening compound: N~1~-(3-benzoyl-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)-4-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D097-0008
N~1~-(3-benzoyl-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)-4-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

D097-0008

Molecular Formula

C23H17N3O6S (C23 H17 N3 O6 S)

Compound Name

N~1~-(3-benzoyl-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)-4-nitrobenzamide

IUPAC name

N-(3-benzoyl-2-methyl-11-dioxo-2H-1lambda62-benzothiazin-4-yl)-4-nitrobenzamide

SMILES

CN(C(C(c1ccccc1)=O)=C(c1c2cccc1)NC(c(cc1)ccc1[N+]([O-])=O)=O)S2(=O)=O

InChI

InChI=1S/C23H17N3O6S/c1-25-21(22(27)15-7-3-2-4-8-15)20(18-9-5-6-10-19(18)33(25,31)32)24-23(28)16-11-13-17(14-12-16)26(29)30/h2-14H,1H3,(H,24,28)

InChI Key

WDQJDKNWSAIUQW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811788

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.47

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.124

Distribution Coefficient, logD

-0.742

Water Solubility, LogSw

-4.39

Polar Surface Area

103.088

Acid Dissociation Constant (pKa)

2.53

Base Dissociation Constant (pKb)

-3.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.30

D097-0008 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D097-0008 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D097-0008?
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What is the minimum amount of D097-0008 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D097-0008
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D097-0008
  • 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 D097-0008 available by request