C534-0661 Screening compound: 2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide

C534-0661 Screening compound: 2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide
C534-0661 Screening compound: 2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C534-0661
2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide

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

C534-0661

Molecular Formula

C20H29N3O7S (C20 H29 N3 O7 S)

Compound Name

2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide

IUPAC name

2-[6-(azepane-1-sulfonyl)-3-oxo-34-dihydro-2H-14-benzoxazin-4-yl]-N-(22-dimethoxyethyl)acetamide

SMILES

COC(CNC(CN1c(cc(cc2)S(N3CCCCCC3)(=O)=O)c2OCC1=O)=O)OC

InChI

InChI=1S/C20H29N3O7S/c1-28-20(29-2)12-21-18(24)13-23-16-11-15(7-8-17(16)30-14-19(23)25)31(26,27)22-9-5-3-4-6-10-22/h7-8,11,20H,3-6,9-10,12-14H2,1-2H3,(H,21,24)

InChI Key

PMODPDMIGFRTJL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14768543

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.53

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.602

Distribution Coefficient, logD

0.602

Water Solubility, LogSw

-2.59

Polar Surface Area

96.348

Acid Dissociation Constant (pKa)

13.79

Base Dissociation Constant (pKb)

-0.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

60.00

C534-0661 in Drug Discovery

Included in Screening Libraries

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 C534-0661 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C534-0661?
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What is the minimum amount of C534-0661 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C534-0661
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C534-0661
  • 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 C534-0661 available by request