6807-1978 Screening compound: N-(2,5-diethylbenzenesulfonyl)-4-methoxy-N-{2-oxo-2H-naphtho[2,1-d][1,3]oxathiol-5-yl}benzamide

6807-1978 Screening compound: N-(2,5-diethylbenzenesulfonyl)-4-methoxy-N-{2-oxo-2H-naphtho[2,1-d][1,3]oxathiol-5-yl}benzamide
6807-1978 Screening compound: N-(2,5-diethylbenzenesulfonyl)-4-methoxy-N-{2-oxo-2H-naphtho[2,1-d][1,3]oxathiol-5-yl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6807-1978
N-(2,5-diethylbenzenesulfonyl)-4-methoxy-N-{2-oxo-2H-naphtho[2,1-d][1,3]oxathiol-5-yl}benzamide

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

6807-1978

Molecular Formula

C29H25NO6S2 (C29 H25 NO6 S2)

Compound Name

N-(2,5-diethylbenzenesulfonyl)-4-methoxy-N-{2-oxo-2H-naphtho[2,1-d][1,3]oxathiol-5-yl}benzamide

IUPAC name

N-(25-diethylbenzenesulfonyl)-4-methoxy-N-{2-oxo-2H-naphtho[21-d][13]oxathiol-5-yl}benzamide

SMILES

CCc1cc(S(N(C(c(cc2)ccc2OC)=O)c(c2ccccc22)cc(S3)c2OC3=O)(=O)=O)c(CC)cc1

InChI

InChI=1S/C29H25NO6S2/c1-4-18-10-11-19(5-2)26(16-18)38(33,34)30(28(31)20-12-14-21(35-3)15-13-20)24-17-25-27(36-29(32)37-25)23-9-7-6-8-22(23)24/h6-17H,4-5H2,1-3H3

InChI Key

XZLGNYZXRDRMMB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05805538

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

547.65

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.847

Distribution Coefficient, logD

6.847

Water Solubility, LogSw

-5.88

Polar Surface Area

74.274

Acid Dissociation Constant (pKa)

24.76

Base Dissociation Constant (pKb)

-17.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.20

6807-1978 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 6807-1978 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6807-1978?
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What is the minimum amount of 6807-1978 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6807-1978
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6807-1978
  • 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 6807-1978 available by request