6691-0353 Screening compound: N-[2-({5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)-2-phenylethyl]-4-methylbenzene-1-sulfonamide

6691-0353 Screening compound: N-[2-({5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)-2-phenylethyl]-4-methylbenzene-1-sulfonamide
6691-0353 Screening compound: N-[2-({5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)-2-phenylethyl]-4-methylbenzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6691-0353
N-[2-({5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)-2-phenylethyl]-4-methylbenzene-1-sulfonamide

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

6691-0353

Molecular Formula

C22H23N5O2S2 (C22 H23 N5 O2 S2)

Compound Name

N-[2-({5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)-2-phenylethyl]-4-methylbenzene-1-sulfonamide

IUPAC name

N-[2-({57-dimethyl-[124]triazolo[43-a]pyrimidin-3-yl}sulfanyl)-2-phenylethyl]-4-methylbenzene-1-sulfonamide

SMILES

Cc(cc1)ccc1S(NCC(c1ccccc1)Sc1nnc2nc(C)cc(C)n12)(=O)=O

InChI

InChI=1S/C22H23N5O2S2/c1-15-9-11-19(12-10-15)31(28,29)23-14-20(18-7-5-4-6-8-18)30-22-26-25-21-24-16(2)13-17(3)27(21)22/h4-13,20,23H,14H2,1-3H3/t20-/m0/s1

InChI Key

GUGXCNKDISCAOH-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD14711812

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.59

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

4.113

Distribution Coefficient, logD

4.113

Water Solubility, LogSw

-4.09

Polar Surface Area

73.411

Acid Dissociation Constant (pKa)

11.51

Base Dissociation Constant (pKb)

2.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

6691-0353 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6691-0353 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6691-0353?
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What is the minimum amount of 6691-0353 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6691-0353
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6691-0353
  • 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 6691-0353 available by request