D445-0010 Screening compound: 2-[4-(1-pyrrolidinylsulfonyl)phenyl]dihydro-1H-1lambda~6~-isothiazole-1,1,3(2H)-trione

D445-0010 Screening compound: 2-[4-(1-pyrrolidinylsulfonyl)phenyl]dihydro-1H-1lambda~6~-isothiazole-1,1,3(2H)-trione
D445-0010 Screening compound: 2-[4-(1-pyrrolidinylsulfonyl)phenyl]dihydro-1H-1lambda~6~-isothiazole-1,1,3(2H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound D445-0010
2-[4-(1-pyrrolidinylsulfonyl)phenyl]dihydro-1H-1lambda~6~-isothiazole-1,1,3(2H)-trione

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

D445-0010

Molecular Formula

C13H16N2O5S2 (C13 H16 N2 O5 S2)

Compound Name

2-[4-(1-pyrrolidinylsulfonyl)phenyl]dihydro-1H-1lambda~6~-isothiazole-1,1,3(2H)-trione

IUPAC name

2-[4-(pyrrolidine-1-sulfonyl)phenyl]-1lambda62-thiazolidine-113-trione

SMILES

O=C(CC1)N(c(cc2)ccc2S(N2CCCC2)(=O)=O)S1(=O)=O

InChI

InChI=1S/C13H16N2O5S2/c16-13-7-10-21(17,18)15(13)11-3-5-12(6-4-11)22(19,20)14-8-1-2-9-14/h3-6H,1-2,7-10H2

InChI Key

XZOOXWKDUGWMSQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10480223

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.41

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.233

Distribution Coefficient, logD

0.233

Water Solubility, LogSw

-2.21

Polar Surface Area

77.732

Acid Dissociation Constant (pKa)

16.32

Base Dissociation Constant (pKb)

-3.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.20

D445-0010 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with D445-0010 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D445-0010?
Check Price and Availability of D445-0010, 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 D445-0010 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D445-0010
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D445-0010
  • 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 D445-0010 available by request