K781-9612 Screening compound: ethyl 2-{4-[(2-methylcyclohexyl)carbamoyl]-2-nitrobenzenesulfonyl}acetate

K781-9612 Screening compound: ethyl 2-{4-[(2-methylcyclohexyl)carbamoyl]-2-nitrobenzenesulfonyl}acetate
K781-9612 Screening compound: ethyl 2-{4-[(2-methylcyclohexyl)carbamoyl]-2-nitrobenzenesulfonyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-9612
ethyl 2-{4-[(2-methylcyclohexyl)carbamoyl]-2-nitrobenzenesulfonyl}acetate

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

K781-9612

Molecular Formula

C18H24N2O7S (C18 H24 N2 O7 S)

Compound Name

ethyl 2-{4-[(2-methylcyclohexyl)carbamoyl]-2-nitrobenzenesulfonyl}acetate

IUPAC name

ethyl 2-{4-[(2-methylcyclohexyl)carbamoyl]-2-nitrobenzenesulfonyl}acetate

SMILES

CCOC(CS(c(ccc(C(NC1C(C)CCCC1)=O)c1)c1[N+]([O-])=O)(=O)=O)=O

InChI

InChI=1S/C18H24N2O7S/c1-3-27-17(21)11-28(25,26)16-9-8-13(10-15(16)20(23)24)18(22)19-14-7-5-4-6-12(14)2/h8-10,12,14H,3-7,11H2,1-2H3,(H,19,22)

InChI Key

KYAMYKUPOHOPCH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02938121

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.46

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.067

Distribution Coefficient, logD

3.067

Water Solubility, LogSw

-3.71

Polar Surface Area

107.043

Acid Dissociation Constant (pKa)

12.93

Base Dissociation Constant (pKb)

-2.53

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.60

K781-9612 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K781-9612 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-9612?
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What is the minimum amount of K781-9612 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-9612
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-9612
  • 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 K781-9612 available by request