5591-1880 Screening compound: propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-(2,4,5-trimethylbenzenesulfonamido)naphthalen-2-yl]-3-oxobutanoate

5591-1880 Screening compound: propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-(2,4,5-trimethylbenzenesulfonamido)naphthalen-2-yl]-3-oxobutanoate
5591-1880 Screening compound: propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-(2,4,5-trimethylbenzenesulfonamido)naphthalen-2-yl]-3-oxobutanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5591-1880
propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-(2,4,5-trimethylbenzenesulfonamido)naphthalen-2-yl]-3-oxobutanoate

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

5591-1880

Molecular Formula

C26H26F3NO6S (C26 H26 F3 NO6 S)

Compound Name

propan-2-yl 4,4,4-trifluoro-2-[1-hydroxy-4-(2,4,5-trimethylbenzenesulfonamido)naphthalen-2-yl]-3-oxobutanoate

IUPAC name

propan-2-yl 444-trifluoro-2-[1-hydroxy-4-(245-trimethylbenzenesulfonamido)naphthalen-2-yl]-3-oxobutanoate

SMILES

CC(C)OC(C(C(C(F)(F)F)=O)c(cc(c1ccccc11)NS(c2c(C)cc(C)c(C)c2)(=O)=O)c1O)=O

InChI

InChI=1S/C26H26F3NO6S/c1-13(2)36-25(33)22(24(32)26(27,28)29)19-12-20(17-8-6-7-9-18(17)23(19)31)30-37(34,35)21-11-15(4)14(3)10-16(21)5/h6-13,22,30-31H,1-5H3/t22-/m0/s1

InChI Key

YMSBSKQQGHVULD-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD03449069

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

537.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.280

Distribution Coefficient, logD

5.932

Water Solubility, LogSw

-5.46

Polar Surface Area

89.569

Acid Dissociation Constant (pKa)

7.31

Base Dissociation Constant (pKb)

-10.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.80

5591-1880 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 5591-1880 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5591-1880?
Check Price and Availability of 5591-1880, 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 5591-1880 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5591-1880
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5591-1880
  • 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 5591-1880 available by request