S740-1139 Screening compound: N~3~-[(8S,9aS)-2-cyclopropyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-pyridinesulfonamide

S740-1139 Screening compound: N~3~-[(8S,9aS)-2-cyclopropyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-pyridinesulfonamide
S740-1139 Screening compound: N~3~-[(8S,9aS)-2-cyclopropyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-pyridinesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S740-1139
N~3~-[(8S,9aS)-2-cyclopropyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-pyridinesulfonamide

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

S740-1139

Molecular Formula

C15H20N4O5S2 (C15 H20 N4 O5 S2)

Compound Name

N~3~-[(8S,9aS)-2-cyclopropyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-pyridinesulfonamide

IUPAC name

N-[(8S9aS)-2-cyclopropyl-133-trioxo-octahydro-3lambda6-pyrrolo[21-d][125]thiadiazepin-8-yl]pyridine-3-sulfonamide

SMILES

O=C([C@H](C[C@@H](C1)NS(c2cnccc2)(=O)=O)N1CC1)N(C2CC2)S1(=O)=O

InChI

InChI=1S/C15H20N4O5S2/c20-15-14-8-11(17-26(23,24)13-2-1-5-16-9-13)10-18(14)6-7-25(21,22)19(15)12-3-4-12/h1-2,5,9,11-12,14,17H,3-4,6-8,10H2/t11-,14-/m1/s1

InChI Key

CXQKMIZIMHJGOR-BXUZGUMPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.48

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-0.527

Distribution Coefficient, logD

-0.528

Water Solubility, LogSw

-1.54

Polar Surface Area

99.987

Acid Dissociation Constant (pKa)

10.82

Base Dissociation Constant (pKb)

2.83

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.00

S740-1139 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 S740-1139 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S740-1139?
Check Price and Availability of S740-1139, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S740-1139 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S740-1139
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S740-1139
  • 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 S740-1139 available by request