C548-3677 Screening compound: 4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-(3,4-dimethylphenyl)-N-ethylcyclohexane-1-carboxamide

C548-3677 Screening compound: 4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-(3,4-dimethylphenyl)-N-ethylcyclohexane-1-carboxamide
C548-3677 Screening compound: 4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-(3,4-dimethylphenyl)-N-ethylcyclohexane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C548-3677
4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-(3,4-dimethylphenyl)-N-ethylcyclohexane-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

C548-3677

Molecular Formula

C24H30N4O3S2 (C24 H30 N4 O3 S2)

Compound Name

4-[(2,1,3-benzothiadiazole-4-sulfonamido)methyl]-N-(3,4-dimethylphenyl)-N-ethylcyclohexane-1-carboxamide

IUPAC name

4-[(213-benzothiadiazole-4-sulfonamido)methyl]-N-(34-dimethylphenyl)-N-ethylcyclohexane-1-carboxamide

SMILES

CCN(C(C1CCC(CNS(c2cccc3nsnc23)(=O)=O)CC1)=O)c1cc(C)c(C)cc1

InChI

InChI=1S/C24H30N4O3S2/c1-4-28(20-13-8-16(2)17(3)14-20)24(29)19-11-9-18(10-12-19)15-25-33(30,31)22-7-5-6-21-23(22)27-32-26-21/h5-8,13-14,18-19,25H,4,9-12,15H2,1-3H3

InChI Key

CZBRUASKMZDPAC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14769765

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.66

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.726

Distribution Coefficient, logD

5.724

Water Solubility, LogSw

-5.35

Polar Surface Area

78.489

Acid Dissociation Constant (pKa)

9.83

Base Dissociation Constant (pKb)

0.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.80

C548-3677 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C548-3677 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C548-3677?
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What is the minimum amount of C548-3677 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C548-3677
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C548-3677
  • 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 C548-3677 available by request