D087-0549 Screening compound: N~3~-{4-[(4-chlorobenzyl)oxy]phenyl}-1,1-dioxotetrahydro-1H-1lambda~6~-thiophene-3-sulfonamide

D087-0549 Screening compound: N~3~-{4-[(4-chlorobenzyl)oxy]phenyl}-1,1-dioxotetrahydro-1H-1lambda~6~-thiophene-3-sulfonamide
D087-0549 Screening compound: N~3~-{4-[(4-chlorobenzyl)oxy]phenyl}-1,1-dioxotetrahydro-1H-1lambda~6~-thiophene-3-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D087-0549
N~3~-{4-[(4-chlorobenzyl)oxy]phenyl}-1,1-dioxotetrahydro-1H-1lambda~6~-thiophene-3-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

D087-0549

Molecular Formula

C17H18ClNO5S2 (C17 H18 ClNO5 S2)

Compound Name

N~3~-{4-[(4-chlorobenzyl)oxy]phenyl}-1,1-dioxotetrahydro-1H-1lambda~6~-thiophene-3-sulfonamide

IUPAC name

N-{4-[(4-chlorophenyl)methoxy]phenyl}-11-dioxo-1lambda6-thiolane-3-sulfonamide

SMILES

O=S(C(CC1)CS1(=O)=O)(Nc(cc1)ccc1OCc(cc1)ccc1Cl)=O

InChI

InChI=1S/C17H18ClNO5S2/c18-14-3-1-13(2-4-14)11-24-16-7-5-15(6-8-16)19-26(22,23)17-9-10-25(20,21)12-17/h1-8,17,19H,9-12H2/t17-/m0/s1

InChI Key

IRHJNJOKTHLNEE-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD09982523

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.92

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.875

Distribution Coefficient, logD

2.869

Water Solubility, LogSw

-3.38

Polar Surface Area

76.745

Acid Dissociation Constant (pKa)

9.26

Base Dissociation Constant (pKb)

-8.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.40

D087-0549 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D087-0549 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of D087-0549 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D087-0549
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D087-0549
  • 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 D087-0549 available by request