8007-3950 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(methyl)amino]phenyl 2-bromobenzoate

8007-3950 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(methyl)amino]phenyl 2-bromobenzoate
8007-3950 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(methyl)amino]phenyl 2-bromobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8007-3950
4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(methyl)amino]phenyl 2-bromobenzoate

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

8007-3950

Molecular Formula

C21H15BrN2O4S (C21 H15 BrN2 O4 S)

Compound Name

4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(methyl)amino]phenyl 2-bromobenzoate

IUPAC name

4-[(11-dioxo-1lambda62-benzothiazol-3-yl)(methyl)amino]phenyl 2-bromobenzoate

SMILES

CN(C(c1c2cccc1)=NS2(=O)=O)c(cc1)ccc1OC(c(cccc1)c1Br)=O

InChI

InChI=1S/C21H15BrN2O4S/c1-24(20-17-7-3-5-9-19(17)29(26,27)23-20)14-10-12-15(13-11-14)28-21(25)16-6-2-4-8-18(16)22/h2-13H,1H3

InChI Key

TYESIISLFZPXPH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01230551

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.33

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.729

Distribution Coefficient, logD

3.729

Water Solubility, LogSw

-4.09

Polar Surface Area

62.229

Acid Dissociation Constant (pKa)

33.57

Base Dissociation Constant (pKb)

-3.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.76

8007-3950 in Drug Discovery

Included in Screening Libraries

Human Proteases Annotated Library (2868 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8007-3950 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8007-3950?
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What is the minimum amount of 8007-3950 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8007-3950
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8007-3950
  • 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 8007-3950 available by request