C105-0801 Screening compound: 3-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(3-chloro-2-methylphenyl)propanamide

C105-0801 Screening compound: 3-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(3-chloro-2-methylphenyl)propanamide
C105-0801 Screening compound: 3-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(3-chloro-2-methylphenyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C105-0801
3-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(3-chloro-2-methylphenyl)propanamide

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

C105-0801

Molecular Formula

C16H14ClN3O3S2 (C16 H14 ClN3 O3 S2)

Compound Name

3-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(3-chloro-2-methylphenyl)propanamide

IUPAC name

3-(213-benzothiadiazole-4-sulfonyl)-N-(3-chloro-2-methylphenyl)propanamide

SMILES

Cc(c(NC(CCS(c1cccc2nsnc12)(=O)=O)=O)ccc1)c1Cl

InChI

InChI=1S/C16H14ClN3O3S2/c1-10-11(17)4-2-5-12(10)18-15(21)8-9-25(22,23)14-7-3-6-13-16(14)20-24-19-13/h2-7H,8-9H2,1H3,(H,18,21)

InChI Key

YJELSUDYLPYDST-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14719827

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.89

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.269

Distribution Coefficient, logD

3.266

Water Solubility, LogSw

-3.51

Polar Surface Area

72.407

Acid Dissociation Constant (pKa)

9.65

Base Dissociation Constant (pKb)

-2.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.80

C105-0801 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Human Proteases Annotated Library (2868 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C105-0801 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C105-0801?
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What is the minimum amount of C105-0801 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C105-0801
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C105-0801
  • 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 C105-0801 available by request