3341-3948 Screening compound: 4-(azepane-1-sulfonyl)-N-[(2H-1,3-benzodioxol-5-yl)methyl]benzamide

3341-3948 Screening compound: 4-(azepane-1-sulfonyl)-N-[(2H-1,3-benzodioxol-5-yl)methyl]benzamide
3341-3948 Screening compound: 4-(azepane-1-sulfonyl)-N-[(2H-1,3-benzodioxol-5-yl)methyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3341-3948
4-(azepane-1-sulfonyl)-N-[(2H-1,3-benzodioxol-5-yl)methyl]benzamide

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

3341-3948

Molecular Formula

C21H24N2O5S (C21 H24 N2 O5 S)

Compound Name

4-(azepane-1-sulfonyl)-N-[(2H-1,3-benzodioxol-5-yl)methyl]benzamide

IUPAC name

4-(azepane-1-sulfonyl)-N-[(2H-13-benzodioxol-5-yl)methyl]benzamide

SMILES

O=C(c(cc1)ccc1S(N1CCCCCC1)(=O)=O)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C21H24N2O5S/c24-21(22-14-16-5-10-19-20(13-16)28-15-27-19)17-6-8-18(9-7-17)29(25,26)23-11-3-1-2-4-12-23/h5-10,13H,1-4,11-12,14-15H2,(H,22,24)

InChI Key

ZQJHRAQOJSEOPH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02167773

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.193

Distribution Coefficient, logD

3.193

Water Solubility, LogSw

-3.49

Polar Surface Area

73.809

Acid Dissociation Constant (pKa)

12.70

Base Dissociation Constant (pKb)

-2.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

3341-3948 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3341-3948 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3341-3948?
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What is the minimum amount of 3341-3948 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3341-3948
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3341-3948
  • 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 3341-3948 available by request