4100-3994 Screening compound: 2-ethyl-N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)hexanamide

4100-3994 Screening compound: 2-ethyl-N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)hexanamide
4100-3994 Screening compound: 2-ethyl-N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)hexanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4100-3994
2-ethyl-N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)hexanamide

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

4100-3994

Molecular Formula

C16H22N2O3S2 (C16 H22 N2 O3 S2)

Compound Name

2-ethyl-N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)hexanamide

IUPAC name

2-ethyl-N-(6-methanesulfonyl-13-benzothiazol-2-yl)hexanamide

SMILES

CCCCC(CC)C(Nc1nc(ccc(S(C)(=O)=O)c2)c2s1)=O

InChI

InChI=1S/C16H22N2O3S2/c1-4-6-7-11(5-2)15(19)18-16-17-13-9-8-12(23(3,20)21)10-14(13)22-16/h8-11H,4-7H2,1-3H3,(H,17,18,19)/t11-/m0/s1

InChI Key

NQYHVOHJXIJILU-NSHDSACASA-N

MDL Number (MFCD)

MFCD02174942

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.716

Distribution Coefficient, logD

3.715

Water Solubility, LogSw

-3.84

Polar Surface Area

63.111

Acid Dissociation Constant (pKa)

10.18

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

References: we are preparing a list of scientific research reports with 4100-3994 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4100-3994?
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What is the minimum amount of 4100-3994 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4100-3994
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4100-3994
  • 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 4100-3994 available by request