8016-3811 Screening compound: N~6~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~6~-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

8016-3811 Screening compound: N~6~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~6~-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
8016-3811 Screening compound: N~6~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~6~-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-3811
N~6~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~6~-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

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

8016-3811

Molecular Formula

C14H18N2O6S2 (C14 H18 N2 O6 S2)

Compound Name

N~6~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~6~-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

IUPAC name

N-(11-dioxo-1lambda6-thiolan-3-yl)-N-ethyl-3-oxo-34-dihydro-2H-14-benzoxazine-6-sulfonamide

SMILES

CCN(C(CC1)CS1(=O)=O)S(c(cc1)cc(N2)c1OCC2=O)(=O)=O

InChI

InChI=1S/C14H18N2O6S2/c1-2-16(10-5-6-23(18,19)9-10)24(20,21)11-3-4-13-12(7-11)15-14(17)8-22-13/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,15,17)/t10-/m1/s1

InChI Key

RBTVSVIVWPPCPT-SNVBAGLBSA-N

MDL Number (MFCD)

MFCD05855930

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.44

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.239

Distribution Coefficient, logD

-0.240

Water Solubility, LogSw

-2.30

Polar Surface Area

93.329

Acid Dissociation Constant (pKa)

10.71

Base Dissociation Constant (pKb)

-3.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

8016-3811 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-3811 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-3811?
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What is the minimum amount of 8016-3811 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-3811
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-3811
  • 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 8016-3811 available by request