C444-0233 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-[2-(3-methylphenyl)ethyl]piperidine-3-carboxamide

C444-0233 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-[2-(3-methylphenyl)ethyl]piperidine-3-carboxamide
C444-0233 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-[2-(3-methylphenyl)ethyl]piperidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C444-0233
1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-[2-(3-methylphenyl)ethyl]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

C444-0233

Molecular Formula

C21H24N4O3S2 (C21 H24 N4 O3 S2)

Compound Name

1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-[2-(3-methylphenyl)ethyl]piperidine-3-carboxamide

IUPAC name

1-(213-benzothiadiazole-4-sulfonyl)-N-[2-(3-methylphenyl)ethyl]piperidine-3-carboxamide

SMILES

Cc1cccc(CCNC(C(CCC2)CN2S(c2cccc3nsnc23)(=O)=O)=O)c1

InChI

InChI=1S/C21H24N4O3S2/c1-15-5-2-6-16(13-15)10-11-22-21(26)17-7-4-12-25(14-17)30(27,28)19-9-3-8-18-20(19)24-29-23-18/h2-3,5-6,8-9,13,17H,4,7,10-12,14H2,1H3,(H,22,26)/t17-/m0/s1

InChI Key

GKLXFONPVGNEDW-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD14758151

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.58

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.035

Distribution Coefficient, logD

3.035

Water Solubility, LogSw

-3.35

Polar Surface Area

77.090

Acid Dissociation Constant (pKa)

13.32

Base Dissociation Constant (pKb)

-0.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

C444-0233 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C444-0233 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C444-0233?
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What is the minimum amount of C444-0233 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C444-0233
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C444-0233
  • 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 C444-0233 available by request