D445-0251 Screening compound: N~1~-(4-isopropoxyphenyl)-2-methyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide

D445-0251 Screening compound: N~1~-(4-isopropoxyphenyl)-2-methyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide
D445-0251 Screening compound: N~1~-(4-isopropoxyphenyl)-2-methyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D445-0251
N~1~-(4-isopropoxyphenyl)-2-methyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide

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

D445-0251

Molecular Formula

C19H22N2O6S2 (C19 H22 N2 O6 S2)

Compound Name

N~1~-(4-isopropoxyphenyl)-2-methyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide

IUPAC name

2-methyl-N-[4-(propan-2-yloxy)phenyl]-4-(113-trioxo-1lambda62-thiazolidin-2-yl)benzene-1-sulfonamide

SMILES

CC(C)Oc(cc1)ccc1NS(c(cc1)c(C)cc1N(C(CC1)=O)S1(=O)=O)(=O)=O

InChI

InChI=1S/C19H22N2O6S2/c1-13(2)27-17-7-4-15(5-8-17)20-29(25,26)18-9-6-16(12-14(18)3)21-19(22)10-11-28(21,23)24/h4-9,12-13,20H,10-11H2,1-3H3

InChI Key

ROZDOXGGBGUMMH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10480389

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.53

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.428

Distribution Coefficient, logD

2.404

Water Solubility, LogSw

-2.91

Polar Surface Area

93.108

Acid Dissociation Constant (pKa)

8.65

Base Dissociation Constant (pKb)

-9.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

D445-0251 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D445-0251 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D445-0251?
Check Price and Availability of D445-0251, 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 D445-0251 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D445-0251
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D445-0251
  • 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 D445-0251 available by request