3461-1204 Screening compound: 3-NITRO-N-{12-OXO-17-OXATETRACYCLO[8.7.0.0^(2,7).0^(11,16)]HEPTADECA-1,3,5,7,9,11(16)-HEXAEN-8-YL}BENZENE-1-SULFONAMIDE

3461-1204 Screening compound: 3-NITRO-N-{12-OXO-17-OXATETRACYCLO[8.7.0.0^(2,7).0^(11,16)]HEPTADECA-1,3,5,7,9,11(16)-HEXAEN-8-YL}BENZENE-1-SULFONAMIDE
3461-1204 Screening compound: 3-NITRO-N-{12-OXO-17-OXATETRACYCLO[8.7.0.0^(2,7).0^(11,16)]HEPTADECA-1,3,5,7,9,11(16)-HEXAEN-8-YL}BENZENE-1-SULFONAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound 3461-1204
3-NITRO-N-{12-OXO-17-OXATETRACYCLO[8.7.0.0^(2,7).0^(11,16)]HEPTADECA-1,3,5,7,9,11(16)-HEXAEN-8-YL}BENZENE-1-SULFONAMIDE

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

3461-1204

Molecular Formula

C22H16N2O6S (C22 H16 N2 O6 S)

Compound Name

3-NITRO-N-{12-OXO-17-OXATETRACYCLO[8.7.0.0^(2,7).0^(11,16)]HEPTADECA-1,3,5,7,9,11(16)-HEXAEN-8-YL}BENZENE-1-SULFONAMIDE

IUPAC name

n/a

SMILES

[O-][N+](c1cccc(S(Nc(c2ccccc22)cc3c2oc(CCC2)c3C2=O)(=O)=O)c1)=O

InChI

InChI=1S/C22H16N2O6S/c25-19-9-4-10-20-21(19)17-12-18(15-7-1-2-8-16(15)22(17)30-20)23-31(28,29)14-6-3-5-13(11-14)24(26)27/h1-3,5-8,11-12,23H,4,9-10H2

InChI Key

DTWLHWQMJYHZMQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01165368

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.44

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.079

Distribution Coefficient, logD

3.866

Water Solubility, LogSw

-4.54

Polar Surface Area

94.897

Acid Dissociation Constant (pKa)

7.60

Base Dissociation Constant (pKb)

-11.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

3461-1204 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 3461-1204 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3461-1204?
Check Price and Availability of 3461-1204, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3461-1204 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3461-1204
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3461-1204
  • 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 3461-1204 available by request