S978-0154 Screening compound: 4-methanesulfonyl-3-methyl-7-[(pyrrolidin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

S978-0154 Screening compound: 4-methanesulfonyl-3-methyl-7-[(pyrrolidin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
S978-0154 Screening compound: 4-methanesulfonyl-3-methyl-7-[(pyrrolidin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound S978-0154
4-methanesulfonyl-3-methyl-7-[(pyrrolidin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

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

S978-0154

Molecular Formula

C16H24N2O3S (C16 H24 N2 O3 S)

Compound Name

4-methanesulfonyl-3-methyl-7-[(pyrrolidin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

IUPAC name

(3S)-4-methanesulfonyl-3-methyl-7-[(pyrrolidin-1-yl)methyl]-2345-tetrahydro-14-benzoxazepine

SMILES

C[C@@H](COc1c(C2)cc(CN3CCCC3)cc1)N2S(C)(=O)=O

InChI

InChI=1S/C16H24N2O3S/c1-13-12-21-16-6-5-14(10-17-7-3-4-8-17)9-15(16)11-18(13)22(2,19)20/h5-6,9,13H,3-4,7-8,10-12H2,1-2H3/t13-/m0/s1

InChI Key

MVDRRPDHUCPJEA-ZDUSSCGKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

324.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.982

Distribution Coefficient, logD

-0.180

Water Solubility, LogSw

-2.61

Polar Surface Area

44.316

Acid Dissociation Constant (pKa)

24.48

Base Dissociation Constant (pKb)

9.56

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

62.50

S978-0154 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 S978-0154 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S978-0154?
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What is the minimum amount of S978-0154 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S978-0154
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S978-0154
  • 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 S978-0154 available by request