3680-0017 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]butyl 4-nitrobenzoate

3680-0017 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]butyl 4-nitrobenzoate
3680-0017 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]butyl 4-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3680-0017
4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]butyl 4-nitrobenzoate

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

3680-0017

Molecular Formula

C18H17N3O6S (C18 H17 N3 O6 S)

Compound Name

4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]butyl 4-nitrobenzoate

IUPAC name

4-[(11-dioxo-1lambda62-benzothiazol-3-yl)amino]butyl 4-nitrobenzoate

SMILES

[O-][N+](c(cc1)ccc1C(OCCCCNC(c1c2cccc1)=NS2(=O)=O)=O)=O

InChI

InChI=1S/C18H17N3O6S/c22-18(13-7-9-14(10-8-13)21(23)24)27-12-4-3-11-19-17-15-5-1-2-6-16(15)28(25,26)20-17/h1-2,5-10H,3-4,11-12H2,(H,19,20)

InChI Key

OTENBFAFBBLNLI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02951089

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.42

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.600

Distribution Coefficient, logD

2.600

Water Solubility, LogSw

-3.29

Polar Surface Area

106.437

Acid Dissociation Constant (pKa)

11.73

Base Dissociation Constant (pKb)

-2.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

3680-0017 in Drug Discovery

Included in Screening Libraries

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 3680-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3680-0017?
Check Price and Availability of 3680-0017, 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 3680-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3680-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3680-0017
  • 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 3680-0017 available by request