5591-3717 Screening compound: N~1~-[8-(tert-butyl)-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-methyl-5-nitro-1-benzenesulfonamide

5591-3717 Screening compound: N~1~-[8-(tert-butyl)-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-methyl-5-nitro-1-benzenesulfonamide
5591-3717 Screening compound: N~1~-[8-(tert-butyl)-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-methyl-5-nitro-1-benzenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5591-3717
N~1~-[8-(tert-butyl)-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-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

5591-3717

Molecular Formula

C27H28N2O5S (C27 H28 N2 O5 S)

Compound Name

N~1~-[8-(tert-butyl)-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-methyl-5-nitro-1-benzenesulfonamide

IUPAC name

N-{13-tert-butyl-17-oxatetracyclo[8.7.0.0^{27}.0^{1116}]heptadeca-1(10)246811(16)-hexaen-8-yl}-2-methyl-5-nitrobenzene-1-sulfonamide

SMILES

CC(C)(C)C(CC1)Cc2c1oc(c1ccccc11)c2cc1NS(c1c(C)ccc([N+]([O-])=O)c1)(=O)=O

InChI

InChI=1S/C27H28N2O5S/c1-16-9-11-18(29(30)31)14-25(16)35(32,33)28-23-15-22-21-13-17(27(2,3)4)10-12-24(21)34-26(22)20-8-6-5-7-19(20)23/h5-9,11,14-15,17,28H,10,12-13H2,1-4H3/t17-/m1/s1

InChI Key

OCQHQCBXNJJLBJ-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD03472700

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

7.240

Distribution Coefficient, logD

6.631

Water Solubility, LogSw

-5.97

Polar Surface Area

81.649

Acid Dissociation Constant (pKa)

6.91

Base Dissociation Constant (pKb)

-9.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

5591-3717 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5591-3717 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5591-3717?
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What is the minimum amount of 5591-3717 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5591-3717
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5591-3717
  • 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 5591-3717 available by request