Y050-2045 Screening compound: N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-4-ethoxy-3-methylbenzene-1-sulfonamide

Y050-2045 Screening compound: N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-4-ethoxy-3-methylbenzene-1-sulfonamide
Y050-2045 Screening compound: N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-4-ethoxy-3-methylbenzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y050-2045
N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-4-ethoxy-3-methylbenzene-1-sulfonamide

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

Y050-2045

Molecular Formula

C18H28N2O4S (C18 H28 N2 O4 S)

Compound Name

N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-4-ethoxy-3-methylbenzene-1-sulfonamide

IUPAC name

N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-4-ethoxy-3-methylbenzene-1-sulfonamide

SMILES

CCOc(cc1)c(C)cc1S(NC(C)C(N1CCCCCC1)=O)(=O)=O

InChI

InChI=1S/C18H28N2O4S/c1-4-24-17-10-9-16(13-14(17)2)25(22,23)19-15(3)18(21)20-11-7-5-6-8-12-20/h9-10,13,15,19H,4-8,11-12H2,1-3H3/t15-/m0/s1

InChI Key

XJIUKIWAHXRJEI-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD08677513

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.178

Distribution Coefficient, logD

3.178

Water Solubility, LogSw

-3.39

Polar Surface Area

65.834

Acid Dissociation Constant (pKa)

10.87

Base Dissociation Constant (pKb)

0.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.10

Y050-2045 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 Y050-2045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y050-2045?
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What is the minimum amount of Y050-2045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y050-2045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y050-2045
  • 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 Y050-2045 available by request