8017-8558 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-phenylpyrrolidine

8017-8558 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-phenylpyrrolidine
8017-8558 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-phenylpyrrolidine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-8558
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-phenylpyrrolidine

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

8017-8558

Molecular Formula

C18H19NO4S (C18 H19 NO4 S)

Compound Name

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-phenylpyrrolidine

IUPAC name

1-(23-dihydro-14-benzodioxine-6-sulfonyl)-3-phenylpyrrolidine

SMILES

O=S(c(cc1)cc2c1OCCO2)(N(CC1)CC1c1ccccc1)=O

InChI

InChI=1S/C18H19NO4S/c20-24(21,16-6-7-17-18(12-16)23-11-10-22-17)19-9-8-15(13-19)14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2/t15-/m1/s1

InChI Key

HSDUMJQASVXANM-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD06618757

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

345.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.749

Distribution Coefficient, logD

2.749

Water Solubility, LogSw

-3.16

Polar Surface Area

47.800

Acid Dissociation Constant (pKa)

24.06

Base Dissociation Constant (pKb)

-2.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

8017-8558 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-8558 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-8558?
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What is the minimum amount of 8017-8558 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-8558
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-8558
  • 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 8017-8558 available by request