C531-0028 Screening compound: N~6~-(2-bromophenyl)-4-(4-fluorobenzyl)-1,3-dioxo-1,2,3,4-tetrahydro-1lambda~4~,4-benzothiazine-6-carboxamide

C531-0028 Screening compound: N~6~-(2-bromophenyl)-4-(4-fluorobenzyl)-1,3-dioxo-1,2,3,4-tetrahydro-1lambda~4~,4-benzothiazine-6-carboxamide
C531-0028 Screening compound: N~6~-(2-bromophenyl)-4-(4-fluorobenzyl)-1,3-dioxo-1,2,3,4-tetrahydro-1lambda~4~,4-benzothiazine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C531-0028
N~6~-(2-bromophenyl)-4-(4-fluorobenzyl)-1,3-dioxo-1,2,3,4-tetrahydro-1lambda~4~,4-benzothiazine-6-carboxamide

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

C531-0028

Molecular Formula

C22H16BrFN2O3S (C22 H16 BrFN2 O3 S)

Compound Name

N~6~-(2-bromophenyl)-4-(4-fluorobenzyl)-1,3-dioxo-1,2,3,4-tetrahydro-1lambda~4~,4-benzothiazine-6-carboxamide

IUPAC name

N-(2-bromophenyl)-4-[(4-fluorophenyl)methyl]-13-dioxo-34-dihydro-2H-1lambda44-benzothiazine-6-carboxamide

SMILES

O=C(c(cc1)cc(N(Cc(cc2)ccc2F)C(C2)=O)c1S2=O)Nc(cccc1)c1Br

InChI

InChI=1S/C22H18BrFN2O3S/c23-17-3-1-2-4-18(17)25-22(28)15-7-10-20-19(11-15)26(21(27)13-30(20)29)12-14-5-8-16(24)9-6-14/h1-11H,12-13,30H2,(H,25,28)

InChI Key

NSZDVUXEAWHNRU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14768086

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.35

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.748

Distribution Coefficient, logD

3.747

Water Solubility, LogSw

-4.22

Polar Surface Area

53.169

Acid Dissociation Constant (pKa)

10.93

Base Dissociation Constant (pKb)

-3.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

C531-0028 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C531-0028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C531-0028?
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What is the minimum amount of C531-0028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C531-0028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C531-0028
  • 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 C531-0028 available by request