S996-0242 Screening compound: [2-methanesulfonyl-5-(2-methylfuran-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol

S996-0242 Screening compound: [2-methanesulfonyl-5-(2-methylfuran-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol
S996-0242 Screening compound: [2-methanesulfonyl-5-(2-methylfuran-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S996-0242
[2-methanesulfonyl-5-(2-methylfuran-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol

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

S996-0242

Molecular Formula

C15H22N2O5S (C15 H22 N2 O5 S)

Compound Name

[2-methanesulfonyl-5-(2-methylfuran-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol

IUPAC name

[(3aR7aS)-2-methanesulfonyl-5-(2-methylfuran-3-carbonyl)-octahydro-1H-pyrrolo[34-c]pyridin-3a-yl]methanol

SMILES

Cc(occ1)c1C(N1C[C@](CO)(CN(C2)S(C)(=O)=O)[C@H]2CC1)=O

InChI

InChI=1S/C15H22N2O5S/c1-11-13(4-6-22-11)14(19)16-5-3-12-7-17(23(2,20)21)9-15(12,8-16)10-18/h4,6,12,18H,3,5,7-10H2,1-2H3/t12-,15-/m1/s1

InChI Key

SRRBYOKCBJSFRX-IUODEOHRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.42

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.103

Distribution Coefficient, logD

-0.103

Water Solubility, LogSw

-2.21

Polar Surface Area

73.604

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

-0.87

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

66.67

S996-0242 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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 S996-0242 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S996-0242?
Check Price and Availability of S996-0242, 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 S996-0242 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S996-0242
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S996-0242
  • 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 S996-0242 available by request