3325-0075 Screening compound: 2-[(benzenesulfonyl)methyl]-5-[(4-methylphenyl)amino]-3-phenyl-1,2,4-thiadiazol-2-ium

3325-0075 Screening compound: 2-[(benzenesulfonyl)methyl]-5-[(4-methylphenyl)amino]-3-phenyl-1,2,4-thiadiazol-2-ium
3325-0075 Screening compound: 2-[(benzenesulfonyl)methyl]-5-[(4-methylphenyl)amino]-3-phenyl-1,2,4-thiadiazol-2-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 3325-0075
2-[(benzenesulfonyl)methyl]-5-[(4-methylphenyl)amino]-3-phenyl-1,2,4-thiadiazol-2-ium

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

3325-0075

Molecular Formula

C22H20N3O2S2 (C22 H20 N3 O2 S2)

Compound Name

2-[(benzenesulfonyl)methyl]-5-[(4-methylphenyl)amino]-3-phenyl-1,2,4-thiadiazol-2-ium

IUPAC name

2-[(benzenesulfonyl)methyl]-5-[(4-methylphenyl)amino]-3-phenyl-124-thiadiazol-2-ium

SMILES

Cc(cc1)ccc1Nc1nc(-c2ccccc2)[n+](CS(c2ccccc2)(=O)=O)s1

InChI

InChI=1S/C22H19N3O2S2/c1-17-12-14-19(15-13-17)23-22-24-21(18-8-4-2-5-9-18)25(28-22)16-29(26,27)20-10-6-3-7-11-20/h2-15H,16H2,1H3/p+1

InChI Key

DPRNKIHTFXANSQ-UHFFFAOYSA-O

MDL Number (MFCD)

MFCD01037204

Chemical and Physical Properties

Saltdata

Cl-

Molecular Weight

422.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.667

Distribution Coefficient, logD

5.667

Water Solubility, LogSw

-5.67

Polar Surface Area

49.455

Acid Dissociation Constant (pKa)

18.89

Base Dissociation Constant (pKb)

-1.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

3325-0075 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3325-0075 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3325-0075?
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What is the minimum amount of 3325-0075 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3325-0075
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3325-0075
  • 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 3325-0075 available by request