1616-0073 Screening compound: 3-butyl-1-{4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]benzenesulfonyl}urea

1616-0073 Screening compound: 3-butyl-1-{4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]benzenesulfonyl}urea
1616-0073 Screening compound: 3-butyl-1-{4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]benzenesulfonyl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound 1616-0073
3-butyl-1-{4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]benzenesulfonyl}urea

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

1616-0073

Molecular Formula

C17H18N6O6S (C17 H18 N6 O6 S)

Compound Name

3-butyl-1-{4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]benzenesulfonyl}urea

IUPAC name

3-butyl-1-{4-[(7-nitro-213-benzoxadiazol-4-yl)amino]benzenesulfonyl}urea

SMILES

CCCCNC(NS(c(cc1)ccc1Nc(c1nonc11)ccc1[N+]([O-])=O)(=O)=O)=O

InChI

InChI=1S/C17H18N6O6S/c1-2-3-10-18-17(24)22-30(27,28)12-6-4-11(5-7-12)19-13-8-9-14(23(25)26)16-15(13)20-29-21-16/h4-9,19H,2-3,10H2,1H3,(H2,18,22,24)

InChI Key

XZIGEBIQNZUPIY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00576703

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.43

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

3.721

Distribution Coefficient, logD

2.275

Water Solubility, LogSw

-3.99

Polar Surface Area

143.869

Acid Dissociation Constant (pKa)

5.97

Base Dissociation Constant (pKb)

-3.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

1616-0073 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1616-0073 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1616-0073?
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What is the minimum amount of 1616-0073 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1616-0073
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1616-0073
  • 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 1616-0073 available by request