5983-5282 Screening compound: N~1~-[3-(trifluoromethyl)phenyl]-3-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)propanamide

5983-5282 Screening compound: N~1~-[3-(trifluoromethyl)phenyl]-3-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)propanamide
5983-5282 Screening compound: N~1~-[3-(trifluoromethyl)phenyl]-3-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5983-5282
N~1~-[3-(trifluoromethyl)phenyl]-3-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)propanamide

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

5983-5282

Molecular Formula

C17H13F3N2O4S (C17 H13 F3 N2 O4 S)

Compound Name

N~1~-[3-(trifluoromethyl)phenyl]-3-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)propanamide

IUPAC name

N-[3-(trifluoromethyl)phenyl]-3-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)propanamide

SMILES

O=C(CCN(C(c1c2cccc1)=O)S2(=O)=O)Nc1cc(C(F)(F)F)ccc1

InChI

InChI=1S/C17H13F3N2O4S/c18-17(19,20)11-4-3-5-12(10-11)21-15(23)8-9-22-16(24)13-6-1-2-7-14(13)27(22,25)26/h1-7,10H,8-9H2,(H,21,23)

InChI Key

LMJZPGVIMDFURH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03865161

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.511

Distribution Coefficient, logD

2.510

Water Solubility, LogSw

-3.20

Polar Surface Area

68.311

Acid Dissociation Constant (pKa)

10.05

Base Dissociation Constant (pKb)

-1.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

5983-5282 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 5983-5282 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5983-5282?
Check Price and Availability of 5983-5282, 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 5983-5282 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5983-5282
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5983-5282
  • 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 5983-5282 available by request