8016-9124 Screening compound: methyl 2-{methyl[(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]amino}benzoate

8016-9124 Screening compound: methyl 2-{methyl[(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]amino}benzoate
8016-9124 Screening compound: methyl 2-{methyl[(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9124
methyl 2-{methyl[(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]amino}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

8016-9124

Molecular Formula

C18H18N2O6S (C18 H18 N2 O6 S)

Compound Name

methyl 2-{methyl[(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]amino}benzoate

IUPAC name

methyl 2-(N-methyl7-methyl-3-oxo-34-dihydro-2H-14-benzoxazine-6-sulfonamido)benzoate

SMILES

Cc(cc(c(N1)c2)OCC1=O)c2S(N(C)c(cccc1)c1C(OC)=O)(=O)=O

InChI

InChI=1S/C18H18N2O6S/c1-11-8-15-13(19-17(21)10-26-15)9-16(11)27(23,24)20(2)14-7-5-4-6-12(14)18(22)25-3/h4-9H,10H2,1-3H3,(H,19,21)

InChI Key

CYNKWIQJFHNRHM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05860243

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.42

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.323

Distribution Coefficient, logD

2.322

Water Solubility, LogSw

-3.08

Polar Surface Area

87.203

Acid Dissociation Constant (pKa)

10.67

Base Dissociation Constant (pKb)

-2.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.22

8016-9124 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

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

Dark Chemical Matter Library (18430 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 8016-9124 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9124?
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What is the minimum amount of 8016-9124 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9124
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9124
  • 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 8016-9124 available by request