8009-9957 Screening compound: (2E)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-(phenylimino)-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide

8009-9957 Screening compound: (2E)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-(phenylimino)-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide
8009-9957 Screening compound: (2E)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-(phenylimino)-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-9957
(2E)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-(phenylimino)-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide

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

8009-9957

Molecular Formula

C27H28N4O5S2 (C27 H28 N4 O5 S2)

Compound Name

(2E)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-(phenylimino)-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazinane-6-carboxamide

IUPAC name

(2E)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-(phenylimino)-N-[2-(4-sulfamoylphenyl)ethyl]-13-thiazinane-6-carboxamide

SMILES

COc1ccc(CN(C(CC(C(NCCc(cc2)ccc2S(N)(=O)=O)=O)S2)=O)/C2=N\c2ccccc2)cc1

InChI

InChI=1S/C27H28N4O5S2/c1-36-22-11-7-20(8-12-22)18-31-25(32)17-24(37-27(31)30-21-5-3-2-4-6-21)26(33)29-16-15-19-9-13-23(14-10-19)38(28,34)35/h2-14,24H,15-18H2,1H3,(H,29,33)(H2,28,34,35)/t24-/m0/s1

InChI Key

HENCWJSXNNMZNK-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD02110255

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

552.68

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.631

Distribution Coefficient, logD

2.621

Water Solubility, LogSw

-3.19

Polar Surface Area

107.449

Acid Dissociation Constant (pKa)

10.18

Base Dissociation Constant (pKb)

5.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

8009-9957 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool

References: we are preparing a list of scientific research reports with 8009-9957 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-9957?
Check Price and Availability of 8009-9957, 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 8009-9957 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-9957
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-9957
  • 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 8009-9957 available by request