C444-0083 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide

C444-0083 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide
C444-0083 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C444-0083
1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-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

C444-0083

Molecular Formula

C18H16BrFN4O3S2 (C18 H16 BrFN4 O3 S2)

Compound Name

1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide

IUPAC name

1-(213-benzothiadiazole-4-sulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide

SMILES

O=C(C(CCC1)CN1S(c1cccc2nsnc12)(=O)=O)Nc(ccc(Br)c1)c1F

InChI

InChI=1S/C18H16BrFN4O3S2/c19-12-6-7-14(13(20)9-12)21-18(25)11-3-2-8-24(10-11)29(26,27)16-5-1-4-15-17(16)23-28-22-15/h1,4-7,9,11H,2-3,8,10H2,(H,21,25)/t11-/m0/s1

InChI Key

RTFOIFZQXPENKL-NSHDSACASA-N

MDL Number (MFCD)

MFCD14758088

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.38

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.561

Distribution Coefficient, logD

3.408

Water Solubility, LogSw

-3.74

Polar Surface Area

75.229

Acid Dissociation Constant (pKa)

7.77

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.80

C444-0083 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Epigenetic
Structure:
  • Mimetics
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C444-0083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C444-0083?
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What is the minimum amount of C444-0083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C444-0083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C444-0083
  • 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 C444-0083 available by request