8013-5136 Screening compound: 4-(2-{[2,5-dioxo-1-(2-thienylmethyl)tetrahydro-1H-pyrrol-3-yl]amino}ethyl)-1-benzenesulfonamide

8013-5136 Screening compound: 4-(2-{[2,5-dioxo-1-(2-thienylmethyl)tetrahydro-1H-pyrrol-3-yl]amino}ethyl)-1-benzenesulfonamide
8013-5136 Screening compound: 4-(2-{[2,5-dioxo-1-(2-thienylmethyl)tetrahydro-1H-pyrrol-3-yl]amino}ethyl)-1-benzenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-5136
4-(2-{[2,5-dioxo-1-(2-thienylmethyl)tetrahydro-1H-pyrrol-3-yl]amino}ethyl)-1-benzenesulfonamide

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

8013-5136

Molecular Formula

C17H19N3O4S2 (C17 H19 N3 O4 S2)

Compound Name

4-(2-{[2,5-dioxo-1-(2-thienylmethyl)tetrahydro-1H-pyrrol-3-yl]amino}ethyl)-1-benzenesulfonamide

IUPAC name

4-[2-({25-dioxo-1-[(thiophen-2-yl)methyl]pyrrolidin-3-yl}amino)ethyl]benzene-1-sulfonamide

SMILES

NS(c1ccc(CCNC(CC(N2Cc3cccs3)=O)C2=O)cc1)(=O)=O

InChI

InChI=1S/C17H19N3O4S2/c18-26(23,24)14-5-3-12(4-6-14)7-8-19-15-10-16(21)20(17(15)22)11-13-2-1-9-25-13/h1-6,9,15,19H,7-8,10-11H2,(H2,18,23,24)/t15-/m0/s1

InChI Key

MTKBTMVAWORRHN-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD03673783

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.49

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.283

Distribution Coefficient, logD

-0.300

Water Solubility, LogSw

-2.14

Polar Surface Area

92.984

Acid Dissociation Constant (pKa)

10.18

Base Dissociation Constant (pKb)

5.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.41

8013-5136 in Drug Discovery

Included in Screening Libraries

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

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-5136 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-5136?
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What is the minimum amount of 8013-5136 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-5136
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-5136
  • 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 8013-5136 available by request