C548-3601 Screening compound: 4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide

C548-3601 Screening compound: 4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide
C548-3601 Screening compound: 4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C548-3601
4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide

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

C548-3601

Molecular Formula

C18H22N6O3S4 (C18 H22 N6 O3 S4)

Compound Name

4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide

IUPAC name

4-[(213-benzothiadiazole-4-sulfonamido)methyl]-N-[5-(ethylsulfanyl)-134-thiadiazol-2-yl]cyclohexane-1-carboxamide

SMILES

CCSc1nnc(NC(C2CCC(CNS(c3cccc4nsnc34)(=O)=O)CC2)=O)s1

InChI

InChI=1S/C18H22N6O3S4/c1-2-28-18-22-21-17(29-18)20-16(25)12-8-6-11(7-9-12)10-19-31(26,27)14-5-3-4-13-15(14)24-30-23-13/h3-5,11-12,19H,2,6-10H2,1H3,(H,20,21,25)

InChI Key

TZQSEEJEPXCXEX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14769729

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.68

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.396

Distribution Coefficient, logD

4.384

Water Solubility, LogSw

-4.22

Polar Surface Area

109.139

Acid Dissociation Constant (pKa)

8.97

Base Dissociation Constant (pKb)

-1.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

C548-3601 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 C548-3601 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C548-3601 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C548-3601
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C548-3601
  • 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 C548-3601 available by request