3461-1062 Screening compound: 4-(tert-butyl)-N~1~-(4-chloro-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-1-benzenesulfonamide

3461-1062 Screening compound: 4-(tert-butyl)-N~1~-(4-chloro-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-1-benzenesulfonamide
3461-1062 Screening compound: 4-(tert-butyl)-N~1~-(4-chloro-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-1-benzenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3461-1062
4-(tert-butyl)-N~1~-(4-chloro-9-oxo-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

3461-1062

Molecular Formula

C22H22ClNO4S (C22 H22 ClNO4 S)

Compound Name

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

IUPAC name

4-tert-butyl-N-{6-chloro-13-oxo-8-oxatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraen-4-yl}benzene-1-sulfonamide

SMILES

CC(C)(C)c(cc1)ccc1S(Nc(cc12)cc(Cl)c1oc(CCC1)c2C1=O)(=O)=O

InChI

InChI=1S/C22H22ClNO4S/c1-22(2,3)13-7-9-15(10-8-13)29(26,27)24-14-11-16-20-18(25)5-4-6-19(20)28-21(16)17(23)12-14/h7-12,24H,4-6H2,1-3H3

InChI Key

NZEVCCLBLGEOHB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02344877

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.94

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

5.645

Distribution Coefficient, logD

4.545

Water Solubility, LogSw

-6.22

Polar Surface Area

62.484

Acid Dissociation Constant (pKa)

6.34

Base Dissociation Constant (pKb)

-12.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

3461-1062 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 3461-1062 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3461-1062?
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What is the minimum amount of 3461-1062 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3461-1062
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3461-1062
  • 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 3461-1062 available by request