G800-0541 Screening compound: ethyl 4-{[(2-chlorobenzyl)(2-thienylsulfonyl)amino]methyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

G800-0541 Screening compound: ethyl 4-{[(2-chlorobenzyl)(2-thienylsulfonyl)amino]methyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
G800-0541 Screening compound: ethyl 4-{[(2-chlorobenzyl)(2-thienylsulfonyl)amino]methyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound G800-0541
ethyl 4-{[(2-chlorobenzyl)(2-thienylsulfonyl)amino]methyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

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

G800-0541

Molecular Formula

C21H23ClN2O4S2 (C21 H23 ClN2 O4 S2)

Compound Name

ethyl 4-{[(2-chlorobenzyl)(2-thienylsulfonyl)amino]methyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

IUPAC name

ethyl 4-({N-[(2-chlorophenyl)methyl]thiophene-2-sulfonamido}methyl)-35-dimethyl-1H-pyrrole-2-carboxylate

SMILES

CCOC(c1c(C)c(CN(Cc(cccc2)c2Cl)S(c2cccs2)(=O)=O)c(C)[nH]1)=O

InChI

InChI=1S/C21H23ClN2O4S2/c1-4-28-21(25)20-14(2)17(15(3)23-20)13-24(12-16-8-5-6-9-18(16)22)30(26,27)19-10-7-11-29-19/h5-11,23H,4,12-13H2,1-3H3

InChI Key

SZOUGVKODGDZGJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27160817

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.01

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.891

Distribution Coefficient, logD

4.891

Water Solubility, LogSw

-4.82

Polar Surface Area

64.096

Acid Dissociation Constant (pKa)

16.11

Base Dissociation Constant (pKb)

-4.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.57

G800-0541 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 G800-0541 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G800-0541?
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What is the minimum amount of G800-0541 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G800-0541
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G800-0541
  • 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 G800-0541 available by request