K673-0002 Screening compound: 1-{4-[(2-fluorophenyl)methanesulfonyl]-3-nitrobenzoyl}azepane

K673-0002 Screening compound: 1-{4-[(2-fluorophenyl)methanesulfonyl]-3-nitrobenzoyl}azepane
K673-0002 Screening compound: 1-{4-[(2-fluorophenyl)methanesulfonyl]-3-nitrobenzoyl}azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound K673-0002
1-{4-[(2-fluorophenyl)methanesulfonyl]-3-nitrobenzoyl}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

K673-0002

Molecular Formula

C20H21FN2O5S (C20 H21 FN2 O5 S)

Compound Name

1-{4-[(2-fluorophenyl)methanesulfonyl]-3-nitrobenzoyl}azepane

IUPAC name

1-{4-[(2-fluorophenyl)methanesulfonyl]-3-nitrobenzoyl}azepane

SMILES

[O-][N+](c(cc(cc1)C(N2CCCCCC2)=O)c1S(Cc(cccc1)c1F)(=O)=O)=O

InChI

InChI=1S/C20H21FN2O5S/c21-17-8-4-3-7-16(17)14-29(27,28)19-10-9-15(13-18(19)23(25)26)20(24)22-11-5-1-2-6-12-22/h3-4,7-10,13H,1-2,5-6,11-12,14H2

InChI Key

VPJFNSYGVXXQIB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02936205

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.46

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.826

Distribution Coefficient, logD

3.826

Water Solubility, LogSw

-4.09

Polar Surface Area

79.063

Acid Dissociation Constant (pKa)

19.71

Base Dissociation Constant (pKb)

-2.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

K673-0002 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K673-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K673-0002?
Check Price and Availability of K673-0002, 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 K673-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K673-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K673-0002
  • 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 K673-0002 available by request