6646-0114 Screening compound: methyl 2-(2-{[1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazol-5-yl]sulfonyl}acetamido)benzoate

6646-0114 Screening compound: methyl 2-(2-{[1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazol-5-yl]sulfonyl}acetamido)benzoate
6646-0114 Screening compound: methyl 2-(2-{[1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazol-5-yl]sulfonyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6646-0114
methyl 2-(2-{[1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazol-5-yl]sulfonyl}acetamido)benzoate

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

6646-0114

Molecular Formula

C21H17N5O5S (C21 H17 N5 O5 S)

Compound Name

methyl 2-(2-{[1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazol-5-yl]sulfonyl}acetamido)benzoate

IUPAC name

methyl 2-(2-{[1-(naphthalen-1-yl)-1H-1234-tetrazol-5-yl]sulfonyl}acetamido)benzoate

SMILES

COC(c(cccc1)c1NC(CS(c1nnnn1-c1cccc2ccccc12)(=O)=O)=O)=O

InChI

InChI=1S/C21H17N5O5S/c1-31-20(28)16-10-4-5-11-17(16)22-19(27)13-32(29,30)21-23-24-25-26(21)18-12-6-8-14-7-2-3-9-15(14)18/h2-12H,13H2,1H3,(H,22,27)

InChI Key

ZTZQSQKWGHBJBY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03820073

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.46

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.594

Distribution Coefficient, logD

2.583

Water Solubility, LogSw

-3.36

Polar Surface Area

112.349

Acid Dissociation Constant (pKa)

9.00

Base Dissociation Constant (pKb)

-0.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

6646-0114 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6646-0114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6646-0114?
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What is the minimum amount of 6646-0114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6646-0114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6646-0114
  • 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 6646-0114 available by request