5591-3121 Screening compound: 4-(tert-butyl)-N~1~-[8-(tert-pentyl)-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl]-1-benzenesulfonamide

5591-3121 Screening compound: 4-(tert-butyl)-N~1~-[8-(tert-pentyl)-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl]-1-benzenesulfonamide
5591-3121 Screening compound: 4-(tert-butyl)-N~1~-[8-(tert-pentyl)-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl]-1-benzenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5591-3121
4-(tert-butyl)-N~1~-[8-(tert-pentyl)-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl]-1-benzenesulfonamide

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

5591-3121

Molecular Formula

C27H35NO3S (C27 H35 NO3 S)

Compound Name

4-(tert-butyl)-N~1~-[8-(tert-pentyl)-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl]-1-benzenesulfonamide

IUPAC name

4-tert-butyl-N-[12-(2-methylbutan-2-yl)-8-oxatricyclo[7.4.0.0^{27}]trideca-1(9)246-tetraen-4-yl]benzene-1-sulfonamide

SMILES

CCC(C)(C)C(CC1)Cc2c1oc(cc1)c2cc1NS(c1ccc(C(C)(C)C)cc1)(=O)=O

InChI

InChI=1S/C27H35NO3S/c1-7-27(5,6)19-10-14-24-22(16-19)23-17-20(11-15-25(23)31-24)28-32(29,30)21-12-8-18(9-13-21)26(2,3)4/h8-9,11-13,15,17,19,28H,7,10,14,16H2,1-6H3/t19-/m1/s1

InChI Key

STBWAVKLQCMMBU-LJQANCHMSA-N

MDL Number (MFCD)

MFCD03472130

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.65

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.725

Distribution Coefficient, logD

7.666

Water Solubility, LogSw

-5.85

Polar Surface Area

49.004

Acid Dissociation Constant (pKa)

8.23

Base Dissociation Constant (pKb)

-9.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.10

5591-3121 in Drug Discovery

Included in Screening Libraries

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 5591-3121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5591-3121?
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What is the minimum amount of 5591-3121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5591-3121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5591-3121
  • 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 5591-3121 available by request