4994-0502 Screening compound: N~1~-(tert-butyl)-3-(1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-{(E)-1-[5-(4-nitrophenyl)-2-furyl]methylidene}hydrazino)propanamide

4994-0502 Screening compound: N~1~-(tert-butyl)-3-(1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-{(E)-1-[5-(4-nitrophenyl)-2-furyl]methylidene}hydrazino)propanamide
4994-0502 Screening compound: N~1~-(tert-butyl)-3-(1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-{(E)-1-[5-(4-nitrophenyl)-2-furyl]methylidene}hydrazino)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4994-0502
N~1~-(tert-butyl)-3-(1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-{(E)-1-[5-(4-nitrophenyl)-2-furyl]methylidene}hydrazino)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

4994-0502

Molecular Formula

C25H25N5O6S (C25 H25 N5 O6 S)

Compound Name

N~1~-(tert-butyl)-3-(1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-{(E)-1-[5-(4-nitrophenyl)-2-furyl]methylidene}hydrazino)propanamide

IUPAC name

N-tert-butyl-3-[(2E)-1-(11-dioxo-1lambda62-benzothiazol-3-yl)-2-{[5-(4-nitrophenyl)furan-2-yl]methylidene}hydrazin-1-yl]propanamide

SMILES

CC(C)(C)NC(CCN(C(c1c2cccc1)=NS2(=O)=O)/N=C/c1ccc(-c(cc2)ccc2[N+]([O-])=O)o1)=O

InChI

InChI=1S/C25H25N5O6S/c1-25(2,3)27-23(31)14-15-29(24-20-6-4-5-7-22(20)37(34,35)28-24)26-16-19-12-13-21(36-19)17-8-10-18(11-9-17)30(32)33/h4-13,16H,14-15H2,1-3H3,(H,27,31)

InChI Key

BCGJZUUHMDJTIM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03215020

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

523.57

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.776

Distribution Coefficient, logD

3.776

Water Solubility, LogSw

-3.94

Polar Surface Area

115.420

Acid Dissociation Constant (pKa)

15.00

Base Dissociation Constant (pKb)

1.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

4994-0502 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with 4994-0502 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4994-0502?
Check Price and Availability of 4994-0502, 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 4994-0502 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4994-0502
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4994-0502
  • 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 4994-0502 available by request