8016-9819 Screening compound: N~2~-[4-(tert-butyl)benzyl]-1-[(4-fluorophenyl)sulfonyl]-2-pyrrolidinecarboxamide

8016-9819 Screening compound: N~2~-[4-(tert-butyl)benzyl]-1-[(4-fluorophenyl)sulfonyl]-2-pyrrolidinecarboxamide
8016-9819 Screening compound: N~2~-[4-(tert-butyl)benzyl]-1-[(4-fluorophenyl)sulfonyl]-2-pyrrolidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9819
N~2~-[4-(tert-butyl)benzyl]-1-[(4-fluorophenyl)sulfonyl]-2-pyrrolidinecarboxamide

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

8016-9819

Molecular Formula

C22H27FN2O3S (C22 H27 FN2 O3 S)

Compound Name

N~2~-[4-(tert-butyl)benzyl]-1-[(4-fluorophenyl)sulfonyl]-2-pyrrolidinecarboxamide

IUPAC name

N-[(4-tert-butylphenyl)methyl]-1-(4-fluorobenzenesulfonyl)pyrrolidine-2-carboxamide

SMILES

CC(C)(C)c1ccc(CNC(C(CCC2)N2S(c(cc2)ccc2F)(=O)=O)=O)cc1

InChI

InChI=1S/C22H27FN2O3S/c1-22(2,3)17-8-6-16(7-9-17)15-24-21(26)20-5-4-14-25(20)29(27,28)19-12-10-18(23)11-13-19/h6-13,20H,4-5,14-15H2,1-3H3,(H,24,26)/t20-/m0/s1

InChI Key

JQQSUDKZCWENKR-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD05860791

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.020

Distribution Coefficient, logD

4.020

Water Solubility, LogSw

-3.98

Polar Surface Area

57.200

Acid Dissociation Constant (pKa)

11.86

Base Dissociation Constant (pKb)

-2.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.91

8016-9819 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

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

Serine Proteases Inhibitors Library (32732 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune 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 8016-9819 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9819?
Check Price and Availability of 8016-9819, 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 8016-9819 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9819
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9819
  • 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 8016-9819 available by request