8018-8140 Screening compound: [(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl 4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoate

8018-8140 Screening compound: [(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl 4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoate
8018-8140 Screening compound: [(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl 4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-8140
[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl 4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoate

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

8018-8140

Molecular Formula

C22H20ClN3O8S (C22 H20 ClN3 O8 S)

Compound Name

[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl 4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoate

IUPAC name

[(23-dihydro-14-benzodioxin-6-yl)carbamoyl]methyl 4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoate

SMILES

NS(c(cc(C(OCC(Nc(cc1)cc2c1OCCO2)=O)=O)c(NCc1ccco1)c1)c1Cl)(=O)=O

InChI

InChI=1S/C22H20ClN3O8S/c23-16-10-17(25-11-14-2-1-5-31-14)15(9-20(16)35(24,29)30)22(28)34-12-21(27)26-13-3-4-18-19(8-13)33-7-6-32-18/h1-5,8-10,25H,6-7,11-12H2,(H,26,27)(H2,24,29,30)

InChI Key

GSGFCMJGYNNAMR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09062542

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.93

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.418

Distribution Coefficient, logD

2.417

Water Solubility, LogSw

-3.55

Polar Surface Area

127.957

Acid Dissociation Constant (pKa)

9.84

Base Dissociation Constant (pKb)

2.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

8018-8140 in Drug Discovery

Included in Screening Libraries

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

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8018-8140 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-8140?
Check Price and Availability of 8018-8140, 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 8018-8140 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-8140
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-8140
  • 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 8018-8140 available by request