S535-0216 Screening compound: 1-(benzenesulfonyl)-4-[(pyrrolidin-1-yl)methyl]azepane

S535-0216 Screening compound: 1-(benzenesulfonyl)-4-[(pyrrolidin-1-yl)methyl]azepane
S535-0216 Screening compound: 1-(benzenesulfonyl)-4-[(pyrrolidin-1-yl)methyl]azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound S535-0216
1-(benzenesulfonyl)-4-[(pyrrolidin-1-yl)methyl]azepane

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

S535-0216

Molecular Formula

C17H26N2O2S (C17 H26 N2 O2 S)

Compound Name

1-(benzenesulfonyl)-4-[(pyrrolidin-1-yl)methyl]azepane

IUPAC name

1-(benzenesulfonyl)-4-[(pyrrolidin-1-yl)methyl]azepane

SMILES

O=S(c1ccccc1)(N1CCC(CN2CCCC2)CCC1)=O

InChI

InChI=1S/C17H26N2O2S/c20-22(21,17-8-2-1-3-9-17)19-13-6-7-16(10-14-19)15-18-11-4-5-12-18/h1-3,8-9,16H,4-7,10-15H2/t16-/m1/s1

InChI Key

HTSDWVYHDGJZAG-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD30466558

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.563

Distribution Coefficient, logD

-0.277

Water Solubility, LogSw

-2.68

Polar Surface Area

36.379

Acid Dissociation Constant (pKa)

26.06

Base Dissociation Constant (pKb)

10.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

64.71

S535-0216 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S535-0216 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S535-0216?
Check Price and Availability of S535-0216, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S535-0216 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S535-0216
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S535-0216
  • 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 S535-0216 available by request