S868-0451 Screening compound: 2-(methylsulfonyl)-N~7~-(3-morpholinopropyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide

S868-0451 Screening compound: 2-(methylsulfonyl)-N~7~-(3-morpholinopropyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
S868-0451 Screening compound: 2-(methylsulfonyl)-N~7~-(3-morpholinopropyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S868-0451
2-(methylsulfonyl)-N~7~-(3-morpholinopropyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-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

S868-0451

Molecular Formula

C17H28N4O4S (C17 H28 N4 O4 S)

Compound Name

2-(methylsulfonyl)-N~7~-(3-morpholinopropyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide

IUPAC name

2-methanesulfonyl-N-[3-(morpholin-4-yl)propyl]-1H2H3H4H5H-pyrrolo[12-a][14]diazepine-7-carboxamide

SMILES

CS(N1Cc2ccc(C(NCCCN3CCOCC3)=O)n2CCC1)(=O)=O

InChI

InChI=1S/C17H28N4O4S/c1-26(23,24)20-8-3-9-21-15(14-20)4-5-16(21)17(22)18-6-2-7-19-10-12-25-13-11-19/h4-5H,2-3,6-14H2,1H3,(H,18,22)

InChI Key

TXMLFYMMDPOPLK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32227935

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.188

Distribution Coefficient, logD

-0.577

Water Solubility, LogSw

-2.24

Polar Surface Area

68.678

Acid Dissociation Constant (pKa)

14.86

Base Dissociation Constant (pKb)

7.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

70.59

References: we are preparing a list of scientific research reports with S868-0451 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S868-0451?
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What is the minimum amount of S868-0451 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S868-0451
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S868-0451
  • 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 S868-0451 available by request