C700-0994 Screening compound: 6-(azepane-1-sulfonyl)-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

C700-0994 Screening compound: 6-(azepane-1-sulfonyl)-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
C700-0994 Screening compound: 6-(azepane-1-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 C700-0994
6-(azepane-1-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

C700-0994

Molecular Formula

C27H31F3N4O5S (C27 H31 F3 N4 O5 S)

Compound Name

6-(azepane-1-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-(azepane-1-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(N3CCCCCC3)(=O)=O)c2OCC1=O)N(CC1)CCN1c1cc(C(F)(F)F)ccc1

InChI

InChI=1S/C27H31F3N4O5S/c28-27(29,30)20-6-5-7-21(16-20)31-12-14-32(15-13-31)25(35)18-34-23-17-22(8-9-24(23)39-19-26(34)36)40(37,38)33-10-3-1-2-4-11-33/h5-9,16-17H,1-4,10-15,18-19H2

InChI Key

IRUCUTLZNZYFJK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14785181

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

580.63

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.435

Distribution Coefficient, logD

3.435

Water Solubility, LogSw

-3.98

Polar Surface Area

75.763

Acid Dissociation Constant (pKa)

20.50

Base Dissociation Constant (pKb)

5.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

48.10

C700-0994 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 C700-0994 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C700-0994?
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What is the minimum amount of C700-0994 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C700-0994
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C700-0994
  • 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 C700-0994 available by request