C700-0091 Screening compound: 4-{[(2Z)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

C700-0091 Screening compound: 4-{[(2Z)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
C700-0091 Screening compound: 4-{[(2Z)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C700-0091
4-{[(2Z)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

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

C700-0091

Molecular Formula

C33H31N3O4S2 (C33 H31 N3 O4 S2)

Compound Name

4-{[(2Z)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

IUPAC name

4-{[(2Z)-4-[(25-dimethylphenyl)methyl]-3-oxo-34-dihydro-2H-14-benzothiazin-2-ylidene]methyl}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

SMILES

Cc1cc(CN(c(cccc2)c2S/C2=C\c(cc3)ccc3C(NCCc(cc3)ccc3S(N)(=O)=O)=O)C2=O)c(C)cc1

InChI

InChI=1S/C33H31N3O4S2/c1-22-7-8-23(2)27(19-22)21-36-29-5-3-4-6-30(29)41-31(33(36)38)20-25-9-13-26(14-10-25)32(37)35-18-17-24-11-15-28(16-12-24)42(34,39)40/h3-16,19-20H,17-18,21H2,1-2H3,(H,35,37)(H2,34,39,40)

InChI Key

UVJTUVGWDIRLKK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14784522

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

597.76

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.482

Distribution Coefficient, logD

5.481

Water Solubility, LogSw

-5.34

Polar Surface Area

89.928

Acid Dissociation Constant (pKa)

10.18

Base Dissociation Constant (pKb)

-3.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.20

C700-0091 in Drug Discovery

Included in Screening Libraries

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with C700-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C700-0091?
Check Price and Availability of C700-0091, 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 C700-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C700-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C700-0091
  • 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 C700-0091 available by request