C700-1213 Screening compound: 6-(azepane-1-sulfonyl)-4-{2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

C700-1213 Screening compound: 6-(azepane-1-sulfonyl)-4-{2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
C700-1213 Screening compound: 6-(azepane-1-sulfonyl)-4-{2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C700-1213
6-(azepane-1-sulfonyl)-4-{2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-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

C700-1213

Molecular Formula

C26H31ClN4O5S (C26 H31 ClN4 O5 S)

Compound Name

6-(azepane-1-sulfonyl)-4-{2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

IUPAC name

6-(azepane-1-sulfonyl)-4-{2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-34-dihydro-2H-14-benzoxazin-3-one

SMILES

O=C(CN1c(cc(cc2)S(N3CCCCCC3)(=O)=O)c2OCC1=O)N(CC1)CCN1c(cc1)ccc1Cl

InChI

InChI=1S/C26H31ClN4O5S/c27-20-5-7-21(8-6-20)28-13-15-29(16-14-28)25(32)18-31-23-17-22(9-10-24(23)36-19-26(31)33)37(34,35)30-11-3-1-2-4-12-30/h5-10,17H,1-4,11-16,18-19H2

InChI Key

URONAZJTGMYKSY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14785352

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

547.07

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.351

Distribution Coefficient, logD

3.351

Water Solubility, LogSw

-3.69

Polar Surface Area

75.763

Acid Dissociation Constant (pKa)

20.50

Base Dissociation Constant (pKb)

5.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.20

C700-1213 in Drug Discovery

Included in Screening Libraries

CNS targets activity set (6557 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C700-1213 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C700-1213?
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What is the minimum amount of C700-1213 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C700-1213
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C700-1213
  • 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 C700-1213 available by request