5097-4493 Screening compound: 3-[2-[(E)-1-(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazino]-N~1~-(tert-butyl)propanamide

5097-4493 Screening compound: 3-[2-[(E)-1-(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazino]-N~1~-(tert-butyl)propanamide
5097-4493 Screening compound: 3-[2-[(E)-1-(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazino]-N~1~-(tert-butyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5097-4493
3-[2-[(E)-1-(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazino]-N~1~-(tert-butyl)propanamide

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

5097-4493

Molecular Formula

C21H22BrN5O6S (C21 H22 BrN5 O6 S)

Compound Name

3-[2-[(E)-1-(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazino]-N~1~-(tert-butyl)propanamide

IUPAC name

3-[(2E)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1-(11-dioxo-1lambda62-benzothiazol-3-yl)hydrazin-1-yl]-N-tert-butylpropanamide

SMILES

CC(C)(C)NC(CCN(C(c1c2cccc1)=NS2(=O)=O)/N=C/c1cc([N+]([O-])=O)cc(Br)c1O)=O

InChI

InChI=1S/C21H22BrN5O6S/c1-21(2,3)24-18(28)8-9-26(20-15-6-4-5-7-17(15)34(32,33)25-20)23-12-13-10-14(27(30)31)11-16(22)19(13)29/h4-7,10-12,29H,8-9H2,1-3H3,(H,24,28)

InChI Key

GSBVBKUUNDYZRX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05040252

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

552.41

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.306

Distribution Coefficient, logD

1.812

Water Solubility, LogSw

-3.79

Polar Surface Area

123.329

Acid Dissociation Constant (pKa)

5.92

Base Dissociation Constant (pKb)

1.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

References: we are preparing a list of scientific research reports with 5097-4493 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5097-4493?
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What is the minimum amount of 5097-4493 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5097-4493
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5097-4493
  • 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 5097-4493 available by request