D451-0113 Screening compound: 2-{[6-(3,4-difluorobenzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide

D451-0113 Screening compound: 2-{[6-(3,4-difluorobenzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
D451-0113 Screening compound: 2-{[6-(3,4-difluorobenzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D451-0113
2-{[6-(3,4-difluorobenzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide

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

D451-0113

Molecular Formula

C22H17F2N3O3S3 (C22 H17 F2 N3 O3 S3)

Compound Name

2-{[6-(3,4-difluorobenzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide

IUPAC name

2-{[6-(34-difluorobenzenesulfonamido)-13-benzothiazol-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide

SMILES

Cc(cc1)ccc1NC(CSc1nc(ccc(NS(c(cc2)cc(F)c2F)(=O)=O)c2)c2s1)=O

InChI

InChI=1S/C22H17F2N3O3S3/c1-13-2-4-14(5-3-13)25-21(28)12-31-22-26-19-9-6-15(10-20(19)32-22)27-33(29,30)16-7-8-17(23)18(24)11-16/h2-11,27H,12H2,1H3,(H,25,28)

InChI Key

ZWVNJPPVPDXYDD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14829288

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

505.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.742

Distribution Coefficient, logD

5.459

Water Solubility, LogSw

-5.38

Polar Surface Area

72.847

Acid Dissociation Constant (pKa)

7.44

Base Dissociation Constant (pKb)

1.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

D451-0113 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with D451-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D451-0113?
Check Price and Availability of D451-0113, 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 D451-0113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D451-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D451-0113
  • 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 D451-0113 available by request