1325-0129 Screening compound: 2-chloro-4-[N-(4-methylbenzenesulfonyl)butanamido]naphthalen-1-yl butanoate

1325-0129 Screening compound: 2-chloro-4-[N-(4-methylbenzenesulfonyl)butanamido]naphthalen-1-yl butanoate
1325-0129 Screening compound: 2-chloro-4-[N-(4-methylbenzenesulfonyl)butanamido]naphthalen-1-yl butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1325-0129
2-chloro-4-[N-(4-methylbenzenesulfonyl)butanamido]naphthalen-1-yl butanoate

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

1325-0129

Molecular Formula

C25H26ClNO5S (C25 H26 ClNO5 S)

Compound Name

2-chloro-4-[N-(4-methylbenzenesulfonyl)butanamido]naphthalen-1-yl butanoate

IUPAC name

2-chloro-4-[N-(4-methylbenzenesulfonyl)butanamido]naphthalen-1-yl butanoate

SMILES

CCCC(N(c(c1ccccc11)cc(Cl)c1OC(CCC)=O)S(c1ccc(C)cc1)(=O)=O)=O

InChI

InChI=1S/C25H26ClNO5S/c1-4-8-23(28)27(33(30,31)18-14-12-17(3)13-15-18)22-16-21(26)25(32-24(29)9-5-2)20-11-7-6-10-19(20)22/h6-7,10-16H,4-5,8-9H2,1-3H3

InChI Key

GOPOSBLNMCHPTB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00682708

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.497

Distribution Coefficient, logD

6.497

Water Solubility, LogSw

-6.17

Polar Surface Area

64.946

Acid Dissociation Constant (pKa)

20.65

Base Dissociation Constant (pKb)

-13.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

1325-0129 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 1325-0129 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1325-0129?
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What is the minimum amount of 1325-0129 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1325-0129
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1325-0129
  • 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 1325-0129 available by request