D470-1997 Screening compound: (3S,4R)-3-{[2-(1-cyclohexenyl)ethyl]amino}-4-[(4-methoxyphenyl)sulfonyl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

D470-1997 Screening compound: (3S,4R)-3-{[2-(1-cyclohexenyl)ethyl]amino}-4-[(4-methoxyphenyl)sulfonyl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
D470-1997 Screening compound: (3S,4R)-3-{[2-(1-cyclohexenyl)ethyl]amino}-4-[(4-methoxyphenyl)sulfonyl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D470-1997
(3S,4R)-3-{[2-(1-cyclohexenyl)ethyl]amino}-4-[(4-methoxyphenyl)sulfonyl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

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

D470-1997

Molecular Formula

C19H27NO5S2 (C19 H27 NO5 S2)

Compound Name

(3S,4R)-3-{[2-(1-cyclohexenyl)ethyl]amino}-4-[(4-methoxyphenyl)sulfonyl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

IUPAC name

(3S4R)-3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-4-(4-methoxybenzenesulfonyl)-1lambda6-thiolane-11-dione

SMILES

COc(cc1)ccc1S([C@@H](CS(C1)(=O)=O)[C@H]1NCCC1=CCCCC1)(=O)=O

InChI

InChI=1S/C19H27NO5S2/c1-25-16-7-9-17(10-8-16)27(23,24)19-14-26(21,22)13-18(19)20-12-11-15-5-3-2-4-6-15/h5,7-10,18-20H,2-4,6,11-14H2,1H3/t18-,19-/m1/s1

InChI Key

XYAPQEPKIFOGJT-RTBURBONSA-N

MDL Number (MFCD)

MFCD10089112

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.459

Distribution Coefficient, logD

1.459

Water Solubility, LogSw

-2.13

Polar Surface Area

77.426

Acid Dissociation Constant (pKa)

18.74

Base Dissociation Constant (pKb)

3.33

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.90

D470-1997 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with D470-1997 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of D470-1997 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D470-1997
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D470-1997
  • 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 D470-1997 available by request