J014-0272 Screening compound: ethyl 2-(4-methanesulfonyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-amido)benzoate

J014-0272 Screening compound: ethyl 2-(4-methanesulfonyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-amido)benzoate
J014-0272 Screening compound: ethyl 2-(4-methanesulfonyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-amido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound J014-0272
ethyl 2-(4-methanesulfonyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-amido)benzoate

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

J014-0272

Molecular Formula

C20H22N2O6S (C20 H22 N2 O6 S)

Compound Name

ethyl 2-(4-methanesulfonyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-amido)benzoate

IUPAC name

ethyl 2-(4-methanesulfonyl-6-methyl-34-dihydro-2H-14-benzoxazine-2-amido)benzoate

SMILES

CCOC(c(cccc1)c1NC(C(C1)Oc(ccc(C)c2)c2N1S(C)(=O)=O)=O)=O

InChI

InChI=1S/C20H22N2O6S/c1-4-27-20(24)14-7-5-6-8-15(14)21-19(23)18-12-22(29(3,25)26)16-11-13(2)9-10-17(16)28-18/h5-11,18H,4,12H2,1-3H3,(H,21,23)/t18-/m1/s1

InChI Key

USAPBGMMMAONRH-GOSISDBHSA-N

MDL Number (MFCD)

MFCD13983502

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.47

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

3.019

Distribution Coefficient, logD

2.916

Water Solubility, LogSw

-3.58

Polar Surface Area

81.302

Acid Dissociation Constant (pKa)

7.97

Base Dissociation Constant (pKb)

-2.81

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

J014-0272 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 J014-0272 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J014-0272?
Check Price and Availability of J014-0272, 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 J014-0272 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J014-0272
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J014-0272
  • 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 J014-0272 available by request