8005-8693 Screening compound: 1,3-dimethyl 5-{4-chloro-3-[(E)-[(2-hydroxynaphthalen-1-yl)methylidene]amino]benzenesulfonamido}benzene-1,3-dicarboxylate

8005-8693 Screening compound: 1,3-dimethyl 5-{4-chloro-3-[(E)-[(2-hydroxynaphthalen-1-yl)methylidene]amino]benzenesulfonamido}benzene-1,3-dicarboxylate
8005-8693 Screening compound: 1,3-dimethyl 5-{4-chloro-3-[(E)-[(2-hydroxynaphthalen-1-yl)methylidene]amino]benzenesulfonamido}benzene-1,3-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-8693
1,3-dimethyl 5-{4-chloro-3-[(E)-[(2-hydroxynaphthalen-1-yl)methylidene]amino]benzenesulfonamido}benzene-1,3-dicarboxylate

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

8005-8693

Molecular Formula

C27H21ClN2O7S (C27 H21 ClN2 O7 S)

Compound Name

1,3-dimethyl 5-{4-chloro-3-[(E)-[(2-hydroxynaphthalen-1-yl)methylidene]amino]benzenesulfonamido}benzene-1,3-dicarboxylate

IUPAC name

13-dimethyl 5-{4-chloro-3-[(E)-[(2-hydroxynaphthalen-1-yl)methylidene]amino]benzenesulfonamido}benzene-13-dicarboxylate

SMILES

COC(c1cc(NS(c(cc2)cc(/N=C/c(c3ccccc3cc3)c3O)c2Cl)(=O)=O)cc(C(OC)=O)c1)=O

InChI

InChI=1S/C27H21ClN2O7S/c1-36-26(32)17-11-18(27(33)37-2)13-19(12-17)30-38(34,35)20-8-9-23(28)24(14-20)29-15-22-21-6-4-3-5-16(21)7-10-25(22)31/h3-15,30-31H,1-2H3

InChI Key

BPYSVOPMUMPLQY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00469373

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

552.99

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.951

Distribution Coefficient, logD

5.565

Water Solubility, LogSw

-5.95

Polar Surface Area

106.942

Acid Dissociation Constant (pKa)

7.24

Base Dissociation Constant (pKb)

2.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.40

8005-8693 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8005-8693 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-8693?
Check Price and Availability of 8005-8693, 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 8005-8693 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-8693
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-8693
  • 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 8005-8693 available by request