4994-0587 Screening compound: N~1~-cyclohexyl-3-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(3-nitrophenyl)methylidene]hydrazino}propanamide

4994-0587 Screening compound: N~1~-cyclohexyl-3-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(3-nitrophenyl)methylidene]hydrazino}propanamide
4994-0587 Screening compound: N~1~-cyclohexyl-3-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(3-nitrophenyl)methylidene]hydrazino}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4994-0587
N~1~-cyclohexyl-3-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(3-nitrophenyl)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

4994-0587

Molecular Formula

C23H25N5O5S (C23 H25 N5 O5 S)

Compound Name

N~1~-cyclohexyl-3-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-(3-nitrophenyl)methylidene]hydrazino}propanamide

IUPAC name

N-cyclohexyl-3-[(2E)-1-(11-dioxo-1lambda62-benzothiazol-3-yl)-2-[(3-nitrophenyl)methylidene]hydrazin-1-yl]propanamide

SMILES

[O-][N+](c1cccc(/C=N/N(CCC(NC2CCCCC2)=O)C(c2c3cccc2)=NS3(=O)=O)c1)=O

InChI

InChI=1S/C23H25N5O5S/c29-22(25-18-8-2-1-3-9-18)13-14-27(24-16-17-7-6-10-19(15-17)28(30)31)23-20-11-4-5-12-21(20)34(32,33)26-23/h4-7,10-12,15-16,18H,1-3,8-9,13-14H2,(H,25,29)

InChI Key

UVPJZRNEKFRKMV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03215092

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.55

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.051

Distribution Coefficient, logD

3.051

Water Solubility, LogSw

-3.72

Polar Surface Area

108.480

Acid Dissociation Constant (pKa)

15.41

Base Dissociation Constant (pKb)

0.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

References: we are preparing a list of scientific research reports with 4994-0587 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4994-0587?
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What is the minimum amount of 4994-0587 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4994-0587
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4994-0587
  • 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 4994-0587 available by request