C710-0111 Screening compound: 2-[4-(azepane-1-sulfonyl)phenyl]-1-hydroxy-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-one

C710-0111 Screening compound: 2-[4-(azepane-1-sulfonyl)phenyl]-1-hydroxy-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-one
C710-0111 Screening compound: 2-[4-(azepane-1-sulfonyl)phenyl]-1-hydroxy-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C710-0111
2-[4-(azepane-1-sulfonyl)phenyl]-1-hydroxy-1,2,3,4-tetrahydro-1,2,4-benzotriazin-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

C710-0111

Molecular Formula

C19H22N4O4S (C19 H22 N4 O4 S)

Compound Name

2-[4-(azepane-1-sulfonyl)phenyl]-1-hydroxy-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-one

IUPAC name

2-[4-(azepane-1-sulfonyl)phenyl]-1-hydroxy-1234-tetrahydro-124-benzotriazin-3-one

SMILES

ON(c(cccc1)c1N1)N(c(cc2)ccc2S(N2CCCCCC2)(=O)=O)C1=O

InChI

InChI=1S/C19H22N4O4S/c24-19-20-17-7-3-4-8-18(17)23(25)22(19)15-9-11-16(12-10-15)28(26,27)21-13-5-1-2-6-14-21/h3-4,7-12,25H,1-2,5-6,13-14H2,(H,20,24)

InChI Key

GGBWRAPTASMWHW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14786945

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.857

Distribution Coefficient, logD

2.741

Water Solubility, LogSw

-3.59

Polar Surface Area

80.657

Acid Dissociation Constant (pKa)

7.92

Base Dissociation Constant (pKb)

-3.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

C710-0111 in Drug Discovery

Included in Screening Libraries

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

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C710-0111 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C710-0111?
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What is the minimum amount of C710-0111 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C710-0111
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C710-0111
  • 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 C710-0111 available by request