D097-0013 Screening compound: N~1~-(2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)-4-nitrobenzamide

D097-0013 Screening compound: N~1~-(2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)-4-nitrobenzamide
D097-0013 Screening compound: N~1~-(2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)-4-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D097-0013
N~1~-(2-allyl-3-benzoyl-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

D097-0013

Molecular Formula

C25H19N3O6S (C25 H19 N3 O6 S)

Compound Name

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

IUPAC name

N-[3-benzoyl-11-dioxo-2-(prop-2-en-1-yl)-2H-1lambda62-benzothiazin-4-yl]-4-nitrobenzamide

SMILES

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

InChI

InChI=1S/C25H19N3O6S/c1-2-16-27-23(24(29)17-8-4-3-5-9-17)22(20-10-6-7-11-21(20)35(27,33)34)26-25(30)18-12-14-19(15-13-18)28(31)32/h2-15H,1,16H2,(H,26,30)

InChI Key

SZEPTTKSEVSNIH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811792

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.51

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.169

Distribution Coefficient, logD

-0.707

Water Solubility, LogSw

-4.44

Polar Surface Area

102.061

Acid Dissociation Constant (pKa)

2.52

Base Dissociation Constant (pKb)

-3.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.00

References: we are preparing a list of scientific research reports with D097-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D097-0013?
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What is the minimum amount of D097-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D097-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D097-0013
  • 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 D097-0013 available by request