S698-2118 Screening compound: 4-{[4-(2,5-dimethyl-1H-imidazol-1-yl)piperidin-1-yl]sulfonyl}benzonitrile

S698-2118 Screening compound: 4-{[4-(2,5-dimethyl-1H-imidazol-1-yl)piperidin-1-yl]sulfonyl}benzonitrile
S698-2118 Screening compound: 4-{[4-(2,5-dimethyl-1H-imidazol-1-yl)piperidin-1-yl]sulfonyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S698-2118
4-{[4-(2,5-dimethyl-1H-imidazol-1-yl)piperidin-1-yl]sulfonyl}benzonitrile

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

S698-2118

Molecular Formula

C17H20N4O2S (C17 H20 N4 O2 S)

Compound Name

4-{[4-(2,5-dimethyl-1H-imidazol-1-yl)piperidin-1-yl]sulfonyl}benzonitrile

IUPAC name

4-{[4-(25-dimethyl-1H-imidazol-1-yl)piperidin-1-yl]sulfonyl}benzonitrile

SMILES

Cc1cnc(C)n1C(CC1)CCN1S(c(cc1)ccc1C#N)(=O)=O

InChI

InChI=1S/C17H20N4O2S/c1-13-12-19-14(2)21(13)16-7-9-20(10-8-16)24(22,23)17-5-3-15(11-18)4-6-17/h3-6,12,16H,7-10H2,1-2H3

InChI Key

BYFDLEUSCRTXPJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD30467752

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.906

Distribution Coefficient, logD

0.445

Water Solubility, LogSw

-2.27

Polar Surface Area

61.352

Acid Dissociation Constant (pKa)

22.83

Base Dissociation Constant (pKb)

8.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.18

S698-2118 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S698-2118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S698-2118?
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What is the minimum amount of S698-2118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S698-2118
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S698-2118
  • 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 S698-2118 available by request