V004-4908 Screening compound: 2-[5-(ethanesulfonyl)-1,3-benzoxazol-2-yl]-4-nitrophenyl 2,4-dichlorobenzene-1-sulfonate

V004-4908 Screening compound: 2-[5-(ethanesulfonyl)-1,3-benzoxazol-2-yl]-4-nitrophenyl 2,4-dichlorobenzene-1-sulfonate
V004-4908 Screening compound: 2-[5-(ethanesulfonyl)-1,3-benzoxazol-2-yl]-4-nitrophenyl 2,4-dichlorobenzene-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-4908
2-[5-(ethanesulfonyl)-1,3-benzoxazol-2-yl]-4-nitrophenyl 2,4-dichlorobenzene-1-sulfonate

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

V004-4908

Molecular Formula

C21H14Cl2N2O8S2 (C21 H14 Cl2 N2 O8 S2)

Compound Name

2-[5-(ethanesulfonyl)-1,3-benzoxazol-2-yl]-4-nitrophenyl 2,4-dichlorobenzene-1-sulfonate

IUPAC name

2-[5-(ethanesulfonyl)-13-benzoxazol-2-yl]-4-nitrophenyl 24-dichlorobenzene-1-sulfonate

SMILES

CCS(c(cc1)cc2c1oc(-c(cc(cc1)[N+]([O-])=O)c1OS(c(ccc(Cl)c1)c1Cl)(=O)=O)n2)(=O)=O

InChI

InChI=1S/C21H14Cl2N2O8S2/c1-2-34(28,29)14-5-7-19-17(11-14)24-21(32-19)15-10-13(25(26)27)4-6-18(15)33-35(30,31)20-8-3-12(22)9-16(20)23/h3-11H,2H2,1H3

InChI Key

SAGCAPWJAYHCAN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19791177

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

557.39

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.388

Distribution Coefficient, logD

4.388

Water Solubility, LogSw

-4.63

Polar Surface Area

115.315

Acid Dissociation Constant (pKa)

21.23

Base Dissociation Constant (pKb)

-2.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

V004-4908 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 V004-4908 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-4908?
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What is the minimum amount of V004-4908 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-4908
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-4908
  • 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 V004-4908 available by request