5591-3683 Screening compound: N~1~-(7,7-dimethyl-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-2-methyl-5-nitro-1-benzenesulfonamide

5591-3683 Screening compound: N~1~-(7,7-dimethyl-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-2-methyl-5-nitro-1-benzenesulfonamide
5591-3683 Screening compound: N~1~-(7,7-dimethyl-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-2-methyl-5-nitro-1-benzenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5591-3683
N~1~-(7,7-dimethyl-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-2-methyl-5-nitro-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

5591-3683

Molecular Formula

C21H20N2O6S (C21 H20 N2 O6 S)

Compound Name

N~1~-(7,7-dimethyl-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-2-methyl-5-nitro-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}-2-methyl-5-nitrobenzene-1-sulfonamide

SMILES

CC(C)(Cc1c2c(cc(cc3)NS(c4c(C)ccc([N+]([O-])=O)c4)(=O)=O)c3o1)CC2=O

InChI

InChI=1S/C21H20N2O6S/c1-12-4-6-14(23(25)26)9-19(12)30(27,28)22-13-5-7-17-15(8-13)20-16(24)10-21(2,3)11-18(20)29-17/h4-9,22H,10-11H2,1-3H3

InChI Key

QTNPWKGJUWKPBA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03472668

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.47

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.404

Distribution Coefficient, logD

3.237

Water Solubility, LogSw

-4.55

Polar Surface Area

95.633

Acid Dissociation Constant (pKa)

6.26

Base Dissociation Constant (pKb)

-14.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

5591-3683 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 5591-3683 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5591-3683?
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What is the minimum amount of 5591-3683 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5591-3683
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5591-3683
  • 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 5591-3683 available by request