8019-3952 Screening compound: methyl 3,4,5-trimethoxy-2-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamido)benzoate

8019-3952 Screening compound: methyl 3,4,5-trimethoxy-2-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamido)benzoate
8019-3952 Screening compound: methyl 3,4,5-trimethoxy-2-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8019-3952
methyl 3,4,5-trimethoxy-2-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamido)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

8019-3952

Molecular Formula

C20H22N2O9S (C20 H22 N2 O9 S)

Compound Name

methyl 3,4,5-trimethoxy-2-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamido)benzoate

IUPAC name

methyl 345-trimethoxy-2-(2-methyl-3-oxo-34-dihydro-2H-14-benzoxazine-6-sulfonamido)benzoate

SMILES

CC1Oc(ccc(S(Nc(c(C(OC)=O)cc(OC)c2OC)c2OC)(=O)=O)c2)c2NC1=O

InChI

InChI=1S/C20H22N2O9S/c1-10-19(23)21-13-8-11(6-7-14(13)31-10)32(25,26)22-16-12(20(24)30-5)9-15(27-2)17(28-3)18(16)29-4/h6-10,22H,1-5H3,(H,21,23)/t10-/m1/s1

InChI Key

YBFVALLUESYYKT-SNVBAGLBSA-N

MDL Number (MFCD)

MFCD09064744

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.47

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.839

Distribution Coefficient, logD

-2.574

Water Solubility, LogSw

-2.66

Polar Surface Area

116.339

Acid Dissociation Constant (pKa)

2.99

Base Dissociation Constant (pKb)

-2.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

8019-3952 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 8019-3952 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8019-3952?
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What is the minimum amount of 8019-3952 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8019-3952
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8019-3952
  • 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 8019-3952 available by request