C444-0093 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(4-bromophenyl)piperidine-3-carboxamide

C444-0093 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(4-bromophenyl)piperidine-3-carboxamide
C444-0093 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(4-bromophenyl)piperidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C444-0093
1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(4-bromophenyl)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

C444-0093

Molecular Formula

C18H17BrN4O3S2 (C18 H17 BrN4 O3 S2)

Compound Name

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

IUPAC name

1-(213-benzothiadiazole-4-sulfonyl)-N-(4-bromophenyl)piperidine-3-carboxamide

SMILES

O=C(C(CCC1)CN1S(c1cccc2nsnc12)(=O)=O)Nc(cc1)ccc1Br

InChI

InChI=1S/C18H17BrN4O3S2/c19-13-6-8-14(9-7-13)20-18(24)12-3-2-10-23(11-12)28(25,26)16-5-1-4-15-17(16)22-27-21-15/h1,4-9,12H,2-3,10-11H2,(H,20,24)/t12-/m0/s1

InChI Key

MCPPIZJLAICNCZ-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD14758095

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.39

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

3.416

Distribution Coefficient, logD

3.413

Water Solubility, LogSw

-3.58

Polar Surface Area

75.927

Acid Dissociation Constant (pKa)

9.66

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.80

C444-0093 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein Arginine Methyltransferases Library (27925 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

References: we are preparing a list of scientific research reports with C444-0093 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C444-0093?
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What is the minimum amount of C444-0093 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C444-0093
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C444-0093
  • 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 C444-0093 available by request