C700-0731 Screening compound: 6-(morpholine-4-sulfonyl)-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

C700-0731 Screening compound: 6-(morpholine-4-sulfonyl)-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
C700-0731 Screening compound: 6-(morpholine-4-sulfonyl)-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C700-0731
6-(morpholine-4-sulfonyl)-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

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

C700-0731

Molecular Formula

C25H27F3N4O6S (C25 H27 F3 N4 O6 S)

Compound Name

6-(morpholine-4-sulfonyl)-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

IUPAC name

6-(morpholine-4-sulfonyl)-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-34-dihydro-2H-14-benzoxazin-3-one

SMILES

O=C(CN1c(cc(cc2)S(N3CCOCC3)(=O)=O)c2OCC1=O)N(CC1)CCN1c1cc(C(F)(F)F)ccc1

InChI

InChI=1S/C25H27F3N4O6S/c26-25(27,28)18-2-1-3-19(14-18)29-6-8-30(9-7-29)23(33)16-32-21-15-20(4-5-22(21)38-17-24(32)34)39(35,36)31-10-12-37-13-11-31/h1-5,14-15H,6-13,16-17H2

InChI Key

UNHHHYYFRZBWKC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14785027

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

568.57

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.950

Distribution Coefficient, logD

1.950

Water Solubility, LogSw

-2.73

Polar Surface Area

83.341

Acid Dissociation Constant (pKa)

20.50

Base Dissociation Constant (pKb)

5.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.00

C700-0731 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C700-0731 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C700-0731?
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What is the minimum amount of C700-0731 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C700-0731
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C700-0731
  • 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 C700-0731 available by request