E589-3807 Screening compound: 2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(2-methylbutan-2-yl)acetamide

E589-3807 Screening compound: 2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(2-methylbutan-2-yl)acetamide
E589-3807 Screening compound: 2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(2-methylbutan-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E589-3807
2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(2-methylbutan-2-yl)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

E589-3807

Molecular Formula

C21H31N3O5S (C21 H31 N3 O5 S)

Compound Name

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

IUPAC name

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

SMILES

CCC(C)(C)NC(CN1c(cc(cc2)S(N3CCCCCC3)(=O)=O)c2OCC1=O)=O

InChI

InChI=1S/C21H31N3O5S/c1-4-21(2,3)22-19(25)14-24-17-13-16(9-10-18(17)29-15-20(24)26)30(27,28)23-11-7-5-6-8-12-23/h9-10,13H,4-8,11-12,14-15H2,1-3H3,(H,22,25)

InChI Key

WQNZYTGQVMIAHM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14900911

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.664

Distribution Coefficient, logD

2.664

Water Solubility, LogSw

-3.24

Polar Surface Area

80.144

Acid Dissociation Constant (pKa)

15.46

Base Dissociation Constant (pKb)

4.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.90

E589-3807 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 E589-3807 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E589-3807?
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What is the minimum amount of E589-3807 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E589-3807
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E589-3807
  • 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 E589-3807 available by request