D445-0118 Screening compound: 2-({[4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)benzamide

D445-0118 Screening compound: 2-({[4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)benzamide
D445-0118 Screening compound: 2-({[4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D445-0118
2-({[4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)benzamide

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

D445-0118

Molecular Formula

C16H15N3O6S2 (C16 H15 N3 O6 S2)

Compound Name

2-({[4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)benzamide

IUPAC name

2-[4-(113-trioxo-1lambda62-thiazolidin-2-yl)benzenesulfonamido]benzamide

SMILES

NC(c(cccc1)c1NS(c(cc1)ccc1N(C(CC1)=O)S1(=O)=O)(=O)=O)=O

InChI

InChI=1S/C16H15N3O6S2/c17-16(21)13-3-1-2-4-14(13)18-27(24,25)12-7-5-11(6-8-12)19-15(20)9-10-26(19,22)23/h1-8,18H,9-10H2,(H2,17,21)

InChI Key

JSGZGYPGRUAWGR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10480299

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.44

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-0.060

Distribution Coefficient, logD

-0.194

Water Solubility, LogSw

-2.48

Polar Surface Area

119.666

Acid Dissociation Constant (pKa)

7.84

Base Dissociation Constant (pKb)

-2.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

D445-0118 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with D445-0118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D445-0118?
Check Price and Availability of D445-0118, 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 D445-0118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D445-0118
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D445-0118
  • 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 D445-0118 available by request