G680-0413 Screening compound: 1-{[3,5-dimethyl-1-(2-nitrobenzoyl)-1H-pyrazol-4-yl]sulfonyl}azepane

G680-0413 Screening compound: 1-{[3,5-dimethyl-1-(2-nitrobenzoyl)-1H-pyrazol-4-yl]sulfonyl}azepane
G680-0413 Screening compound: 1-{[3,5-dimethyl-1-(2-nitrobenzoyl)-1H-pyrazol-4-yl]sulfonyl}azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound G680-0413
1-{[3,5-dimethyl-1-(2-nitrobenzoyl)-1H-pyrazol-4-yl]sulfonyl}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

G680-0413

Molecular Formula

C18H22N4O5S (C18 H22 N4 O5 S)

Compound Name

1-{[3,5-dimethyl-1-(2-nitrobenzoyl)-1H-pyrazol-4-yl]sulfonyl}azepane

IUPAC name

1-{[35-dimethyl-1-(2-nitrobenzoyl)-1H-pyrazol-4-yl]sulfonyl}azepane

SMILES

Cc(n(C(c(cccc1)c1[N+]([O-])=O)=O)nc1C)c1S(N1CCCCCC1)(=O)=O

InChI

InChI=1S/C18H22N4O5S/c1-13-17(28(26,27)20-11-7-3-4-8-12-20)14(2)21(19-13)18(23)15-9-5-6-10-16(15)22(24)25/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3

InChI Key

YTDBWXKKKXBJOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09237159

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.46

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.588

Distribution Coefficient, logD

1.588

Water Solubility, LogSw

-2.53

Polar Surface Area

92.975

Acid Dissociation Constant (pKa)

25.83

Base Dissociation Constant (pKb)

-2.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.40

G680-0413 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with G680-0413 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G680-0413?
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What is the minimum amount of G680-0413 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G680-0413
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G680-0413
  • 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 G680-0413 available by request