S762-0991 Screening compound: (8aR)-1-benzyl-N~4a~-cyclohexyl-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

S762-0991 Screening compound: (8aR)-1-benzyl-N~4a~-cyclohexyl-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide
S762-0991 Screening compound: (8aR)-1-benzyl-N~4a~-cyclohexyl-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S762-0991
(8aR)-1-benzyl-N~4a~-cyclohexyl-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-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

S762-0991

Molecular Formula

C22H32N2O3S (C22 H32 N2 O3 S)

Compound Name

(8aR)-1-benzyl-N~4a~-cyclohexyl-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

IUPAC name

(4aR8aR)-1-benzyl-N-cyclohexyl-22-dioxo-octahydro-1H-2lambda61-benzothiazine-4a-carboxamide

SMILES

O=C([C@@](CCCC1)(CC2)[C@H]1N(Cc1ccccc1)S2(=O)=O)NC1CCCCC1

InChI

InChI=1S/C22H32N2O3S/c25-21(23-19-11-5-2-6-12-19)22-14-8-7-13-20(22)24(28(26,27)16-15-22)17-18-9-3-1-4-10-18/h1,3-4,9-10,19-20H,2,5-8,11-17H2,(H,23,25)/t20-,22-/m0/s1

InChI Key

HTIWMBNVHXWTKG-UNMCSNQZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.653

Distribution Coefficient, logD

3.653

Water Solubility, LogSw

-3.88

Polar Surface Area

55.857

Acid Dissociation Constant (pKa)

13.77

Base Dissociation Constant (pKb)

0.32

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

68.18

S762-0991 in Drug Discovery

Included in Screening Libraries

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 S762-0991 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S762-0991?
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What is the minimum amount of S762-0991 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S762-0991
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S762-0991
  • 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 S762-0991 available by request