5591-3530 Screening compound: N~1~-(7,7-dimethyl-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-4-isopropyl-1-benzenesulfonamide

5591-3530 Screening compound: N~1~-(7,7-dimethyl-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-4-isopropyl-1-benzenesulfonamide
5591-3530 Screening compound: N~1~-(7,7-dimethyl-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-4-isopropyl-1-benzenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5591-3530
N~1~-(7,7-dimethyl-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-4-isopropyl-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

5591-3530

Molecular Formula

C23H25NO4S (C23 H25 NO4 S)

Compound Name

N~1~-(7,7-dimethyl-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-4-isopropyl-1-benzenesulfonamide

IUPAC name

N-{1111-dimethyl-13-oxo-8-oxatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraen-4-yl}-4-(propan-2-yl)benzene-1-sulfonamide

SMILES

CC(C)c(cc1)ccc1S(Nc(cc1)cc2c1oc(CC(C)(C)C1)c2C1=O)(=O)=O

InChI

InChI=1S/C23H25NO4S/c1-14(2)15-5-8-17(9-6-15)29(26,27)24-16-7-10-20-18(11-16)22-19(25)12-23(3,4)13-21(22)28-20/h5-11,14,24H,12-13H2,1-4H3

InChI Key

UIHVSWXJDTVCSH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03472524

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.407

Distribution Coefficient, logD

5.345

Water Solubility, LogSw

-5.61

Polar Surface Area

62.251

Acid Dissociation Constant (pKa)

8.22

Base Dissociation Constant (pKb)

-11.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

5591-3530 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 5591-3530 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5591-3530?
Check Price and Availability of 5591-3530, 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 5591-3530 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5591-3530
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5591-3530
  • 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 5591-3530 available by request