S947-0433 Screening compound: (3aS,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3a-[(2-methoxyethoxy)methyl]-N,N-dimethyloctahydro-5H-pyrrolo[3,4-c]pyridine-5-sulfonamide

S947-0433 Screening compound: (3aS,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3a-[(2-methoxyethoxy)methyl]-N,N-dimethyloctahydro-5H-pyrrolo[3,4-c]pyridine-5-sulfonamide
S947-0433 Screening compound: (3aS,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3a-[(2-methoxyethoxy)methyl]-N,N-dimethyloctahydro-5H-pyrrolo[3,4-c]pyridine-5-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S947-0433
(3aS,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3a-[(2-methoxyethoxy)methyl]-N,N-dimethyloctahydro-5H-pyrrolo[3,4-c]pyridine-5-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

S947-0433

Molecular Formula

C21H29F3N4O4S (C21 H29 F3 N4 O4 S)

Compound Name

(3aS,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3a-[(2-methoxyethoxy)methyl]-N,N-dimethyloctahydro-5H-pyrrolo[3,4-c]pyridine-5-sulfonamide

IUPAC name

(3aS7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3a-[(2-methoxyethoxy)methyl]-NN-dimethyl-octahydro-1H-pyrrolo[34-c]pyridine-5-sulfonamide

SMILES

CN(C)S(N1C[C@](COCCOC)(CN(C2)c(cc3)cc(C(F)(F)F)c3C#N)[C@H]2CC1)(=O)=O

InChI

InChI=1S/C21H29F3N4O4S/c1-26(2)33(29,30)28-7-6-17-12-27(13-20(17,14-28)15-32-9-8-31-3)18-5-4-16(11-25)19(10-18)21(22,23)24/h4-5,10,17H,6-9,12-15H2,1-3H3/t17-,20+/m1/s1

InChI Key

RMDGYEVXMAPLDM-XLIONFOSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.479

Distribution Coefficient, logD

1.479

Water Solubility, LogSw

-2.52

Polar Surface Area

73.407

Acid Dissociation Constant (pKa)

26.70

Base Dissociation Constant (pKb)

1.75

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

66.67

S947-0433 in Drug Discovery

Included in Screening Libraries

Androgen Receptor Antagonists Library (4240 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Male
  • Skin
  • Endocrine
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S947-0433 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S947-0433?
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What is the minimum amount of S947-0433 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S947-0433
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S947-0433
  • 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 S947-0433 available by request