E667-1140 Screening compound: N-[3-(methylsulfanyl)phenyl]-3-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]butanamide

E667-1140 Screening compound: N-[3-(methylsulfanyl)phenyl]-3-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
E667-1140 Screening compound: N-[3-(methylsulfanyl)phenyl]-3-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E667-1140
N-[3-(methylsulfanyl)phenyl]-3-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]butanamide

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

E667-1140

Molecular Formula

C19H20N2O5S2 (C19 H20 N2 O5 S2)

Compound Name

N-[3-(methylsulfanyl)phenyl]-3-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]butanamide

IUPAC name

N-[3-(methylsulfanyl)phenyl]-3-[(3-oxo-34-dihydro-2H-14-benzoxazin-6-yl)sulfonyl]butanamide

SMILES

CC(CC(Nc1cc(SC)ccc1)=O)S(c(cc1)cc(N2)c1OCC2=O)(=O)=O

InChI

InChI=1S/C19H20N2O5S2/c1-12(8-18(22)20-13-4-3-5-14(9-13)27-2)28(24,25)15-6-7-17-16(10-15)21-19(23)11-26-17/h3-7,9-10,12H,8,11H2,1-2H3,(H,20,22)(H,21,23)/t12-/m0/s1

InChI Key

RJKIWEYKMMQKKR-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD14909073

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.51

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.009

Distribution Coefficient, logD

2.009

Water Solubility, LogSw

-2.92

Polar Surface Area

86.159

Acid Dissociation Constant (pKa)

11.08

Base Dissociation Constant (pKb)

-1.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.30

E667-1140 in Drug Discovery

Included in Screening Libraries

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

Human Proteases Annotated Library (2868 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E667-1140 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E667-1140?
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What is the minimum amount of E667-1140 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E667-1140
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E667-1140
  • 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 E667-1140 available by request