8013-9097 Screening compound: 1-{5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl}azepane

8013-9097 Screening compound: 1-{5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl}azepane
8013-9097 Screening compound: 1-{5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl}azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9097
1-{5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl}azepane

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

8013-9097

Molecular Formula

C22H27FN4O4S (C22 H27 FN4 O4 S)

Compound Name

1-{5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl}azepane

IUPAC name

1-{5-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl}azepane

SMILES

[O-][N+](c(cc(c(N1CCCCCC1)c1)F)c1N(CC1)CCN1S(c1ccccc1)(=O)=O)=O

InChI

InChI=1S/C22H27FN4O4S/c23-19-16-22(27(28)29)21(17-20(19)24-10-6-1-2-7-11-24)25-12-14-26(15-13-25)32(30,31)18-8-4-3-5-9-18/h3-5,8-9,16-17H,1-2,6-7,10-15H2

InChI Key

PHTDYGXLLYTXFY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03143154

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.383

Distribution Coefficient, logD

4.383

Water Solubility, LogSw

-4.38

Polar Surface Area

71.472

Acid Dissociation Constant (pKa)

27.56

Base Dissociation Constant (pKb)

3.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.50

References: we are preparing a list of scientific research reports with 8013-9097 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9097?
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What is the minimum amount of 8013-9097 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9097
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9097
  • 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 8013-9097 available by request