E692-0996 Screening compound: 1-(azepane-1-sulfonyl)-N-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide

E692-0996 Screening compound: 1-(azepane-1-sulfonyl)-N-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide
E692-0996 Screening compound: 1-(azepane-1-sulfonyl)-N-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E692-0996
1-(azepane-1-sulfonyl)-N-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide

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

E692-0996

Molecular Formula

C20H30BrN3O4S (C20 H30 BrN3 O4 S)

Compound Name

1-(azepane-1-sulfonyl)-N-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide

IUPAC name

1-(azepane-1-sulfonyl)-N-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide

SMILES

COc(cc1)c(CNC(C(CCC2)CN2S(N2CCCCCC2)(=O)=O)=O)cc1Br

InChI

InChI=1S/C20H30BrN3O4S/c1-28-19-9-8-18(21)13-17(19)14-22-20(25)16-7-6-12-24(15-16)29(26,27)23-10-4-2-3-5-11-23/h8-9,13,16H,2-7,10-12,14-15H2,1H3,(H,22,25)/t16-/m0/s1

InChI Key

VHTOKBWOVHJZGS-INIZCTEOSA-N

MDL Number (MFCD)

MFCD14910429

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.760

Distribution Coefficient, logD

2.760

Water Solubility, LogSw

-3.37

Polar Surface Area

66.663

Acid Dissociation Constant (pKa)

12.76

Base Dissociation Constant (pKb)

-2.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

65.00

E692-0996 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with E692-0996 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E692-0996?
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What is the minimum amount of E692-0996 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E692-0996
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E692-0996
  • 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 E692-0996 available by request