P563-1100 Screening compound: 7-fluoro-N~4~-[1-(4-fluorophenyl)ethyl]-5,5-dioxo-1,2,3,5-tetrahydro-5lambda~6~-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide

P563-1100 Screening compound: 7-fluoro-N~4~-[1-(4-fluorophenyl)ethyl]-5,5-dioxo-1,2,3,5-tetrahydro-5lambda~6~-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide
P563-1100 Screening compound: 7-fluoro-N~4~-[1-(4-fluorophenyl)ethyl]-5,5-dioxo-1,2,3,5-tetrahydro-5lambda~6~-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound P563-1100
7-fluoro-N~4~-[1-(4-fluorophenyl)ethyl]-5,5-dioxo-1,2,3,5-tetrahydro-5lambda~6~-pyrrolo[2,1-c][1,4]benzothiazine-4-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

P563-1100

Molecular Formula

C20H18F2N2O3S (C20 H18 F2 N2 O3 S)

Compound Name

7-fluoro-N~4~-[1-(4-fluorophenyl)ethyl]-5,5-dioxo-1,2,3,5-tetrahydro-5lambda~6~-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide

IUPAC name

11-fluoro-N-[1-(4-fluorophenyl)ethyl]-88-dioxo-8lambda6-thia-2-azatricyclo[7.4.0.0^{26}]trideca-1(13)6911-tetraene-7-carboxamide

SMILES

CC(c(cc1)ccc1F)NC(C1=C(CCC2)N2c(ccc(F)c2)c2S1(=O)=O)=O

InChI

InChI=1S/C20H18F2N2O3S/c1-12(13-4-6-14(21)7-5-13)23-20(25)19-17-3-2-10-24(17)16-9-8-15(22)11-18(16)28(19,26)27/h4-9,11-12H,2-3,10H2,1H3,(H,23,25)/t12-/m0/s1

InChI Key

XJPMCZFFQGPIJR-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD27604457

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.899

Distribution Coefficient, logD

2.899

Water Solubility, LogSw

-3.63

Polar Surface Area

55.589

Acid Dissociation Constant (pKa)

10.53

Base Dissociation Constant (pKb)

-2.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

P563-1100 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

SmartTM Library (51161 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with P563-1100 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P563-1100?
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What is the minimum amount of P563-1100 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P563-1100
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P563-1100
  • 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 P563-1100 available by request