2004-0013 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(methyl)amino]phenyl 4-nitrobenzoate

2004-0013 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(methyl)amino]phenyl 4-nitrobenzoate
2004-0013 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(methyl)amino]phenyl 4-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2004-0013
4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(methyl)amino]phenyl 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

2004-0013

Molecular Formula

C21H15N3O6S (C21 H15 N3 O6 S)

Compound Name

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

IUPAC name

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

SMILES

CN(C(c1c2cccc1)=NS2(=O)=O)c(cc1)ccc1OC(c(cc1)ccc1[N+]([O-])=O)=O

InChI

InChI=1S/C21H15N3O6S/c1-23(20-18-4-2-3-5-19(18)31(28,29)22-20)15-10-12-17(13-11-15)30-21(25)14-6-8-16(9-7-14)24(26)27/h2-13H,1H3

InChI Key

PONVSECHJBMSQD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01207116

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.43

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.144

Distribution Coefficient, logD

3.144

Water Solubility, LogSw

-3.69

Polar Surface Area

95.610

Acid Dissociation Constant (pKa)

33.57

Base Dissociation Constant (pKb)

-3.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

References: we are preparing a list of scientific research reports with 2004-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2004-0013?
Check Price and Availability of 2004-0013, 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 2004-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2004-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2004-0013
  • 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 2004-0013 available by request