4772-0571 Screening compound: 3-[2-[(E)-1-(5-bromo-2-methoxyphenyl)methylidene]-1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazino]-N~1~-(tert-butyl)propanamide

4772-0571 Screening compound: 3-[2-[(E)-1-(5-bromo-2-methoxyphenyl)methylidene]-1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazino]-N~1~-(tert-butyl)propanamide
4772-0571 Screening compound: 3-[2-[(E)-1-(5-bromo-2-methoxyphenyl)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 4772-0571
3-[2-[(E)-1-(5-bromo-2-methoxyphenyl)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

4772-0571

Molecular Formula

C22H25BrN4O4S (C22 H25 BrN4 O4 S)

Compound Name

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

IUPAC name

3-[(2E)-2-[(5-bromo-2-methoxyphenyl)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/c(cc(cc1)Br)c1OC)=O

InChI

InChI=1S/C22H25BrN4O4S/c1-22(2,3)25-20(28)11-12-27(24-14-15-13-16(23)9-10-18(15)31-4)21-17-7-5-6-8-19(17)32(29,30)26-21/h5-10,13-14H,11-12H2,1-4H3,(H,25,28)

InChI Key

HKOZHESUSKLXNS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03215077

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.44

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.624

Distribution Coefficient, logD

3.624

Water Solubility, LogSw

-3.84

Polar Surface Area

82.099

Acid Dissociation Constant (pKa)

15.00

Base Dissociation Constant (pKb)

1.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

References: we are preparing a list of scientific research reports with 4772-0571 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4772-0571?
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What is the minimum amount of 4772-0571 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4772-0571
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4772-0571
  • 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 4772-0571 available by request