G549-0116 Screening compound: 6-(azepane-1-sulfonyl)-4-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one

G549-0116 Screening compound: 6-(azepane-1-sulfonyl)-4-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
G549-0116 Screening compound: 6-(azepane-1-sulfonyl)-4-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound G549-0116
6-(azepane-1-sulfonyl)-4-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one

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

G549-0116

Molecular Formula

C21H23N3O5S2 (C21 H23 N3 O5 S2)

Compound Name

6-(azepane-1-sulfonyl)-4-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one

IUPAC name

6-(azepane-1-sulfonyl)-4-[(3-nitrophenyl)methyl]-34-dihydro-2H-14-benzothiazin-3-one

SMILES

[O-][N+](c1cccc(CN2c(cc(cc3)S(N4CCCCCC4)(=O)=O)c3SCC2=O)c1)=O

InChI

InChI=1S/C21H23N3O5S2/c25-21-15-30-20-9-8-18(31(28,29)22-10-3-1-2-4-11-22)13-19(20)23(21)14-16-6-5-7-17(12-16)24(26)27/h5-9,12-13H,1-4,10-11,14-15H2

InChI Key

CNEZRQUWTMTHDY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15019025

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.56

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.150

Distribution Coefficient, logD

4.150

Water Solubility, LogSw

-4.25

Polar Surface Area

81.042

Acid Dissociation Constant (pKa)

20.50

Base Dissociation Constant (pKb)

-2.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

G549-0116 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 G549-0116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G549-0116?
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What is the minimum amount of G549-0116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G549-0116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G549-0116
  • 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 G549-0116 available by request