J014-0402 Screening compound: N-(4-bromo-2-fluorophenyl)-4-methanesulfonyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

J014-0402 Screening compound: N-(4-bromo-2-fluorophenyl)-4-methanesulfonyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
J014-0402 Screening compound: N-(4-bromo-2-fluorophenyl)-4-methanesulfonyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J014-0402
N-(4-bromo-2-fluorophenyl)-4-methanesulfonyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-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

J014-0402

Molecular Formula

C17H16BrFN2O4S (C17 H16 BrFN2 O4 S)

Compound Name

N-(4-bromo-2-fluorophenyl)-4-methanesulfonyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

IUPAC name

N-(4-bromo-2-fluorophenyl)-4-methanesulfonyl-6-methyl-34-dihydro-2H-14-benzoxazine-2-carboxamide

SMILES

Cc(cc1)cc(N(C2)S(C)(=O)=O)c1OC2C(Nc(ccc(Br)c1)c1F)=O

InChI

InChI=1S/C17H16BrFN2O4S/c1-10-3-6-15-14(7-10)21(26(2,23)24)9-16(25-15)17(22)20-13-5-4-11(18)8-12(13)19/h3-8,16H,9H2,1-2H3,(H,20,22)/t16-/m0/s1

InChI Key

GLFCZXCDMZQELB-INIZCTEOSA-N

MDL Number (MFCD)

MFCD13988674

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.29

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.431

Distribution Coefficient, logD

3.367

Water Solubility, LogSw

-3.89

Polar Surface Area

60.549

Acid Dissociation Constant (pKa)

8.19

Base Dissociation Constant (pKb)

-2.51

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.50

J014-0402 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 J014-0402 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J014-0402?
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What is the minimum amount of J014-0402 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J014-0402
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J014-0402
  • 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 J014-0402 available by request