6691-0352 Screening compound: 4-chloro-N-[2-({5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)-2-phenylethyl]benzene-1-sulfonamide

6691-0352 Screening compound: 4-chloro-N-[2-({5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)-2-phenylethyl]benzene-1-sulfonamide
6691-0352 Screening compound: 4-chloro-N-[2-({5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)-2-phenylethyl]benzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6691-0352
4-chloro-N-[2-({5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)-2-phenylethyl]benzene-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

6691-0352

Molecular Formula

C21H20ClN5O2S2 (C21 H20 ClN5 O2 S2)

Compound Name

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

IUPAC name

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

SMILES

Cc(n12)cc(C)nc2nnc1SC(CNS(c(cc1)ccc1Cl)(=O)=O)c1ccccc1

InChI

InChI=1S/C21H20ClN5O2S2/c1-14-12-15(2)27-20(24-14)25-26-21(27)30-19(16-6-4-3-5-7-16)13-23-31(28,29)18-10-8-17(22)9-11-18/h3-12,19,23H,13H2,1-2H3/t19-/m0/s1

InChI Key

ZHVCNYWYKDEHPD-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14711811

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.01

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

4.285

Distribution Coefficient, logD

4.285

Water Solubility, LogSw

-4.60

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

19.00

6691-0352 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6691-0352 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6691-0352?
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What is the minimum amount of 6691-0352 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6691-0352
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6691-0352
  • 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 6691-0352 available by request