C548-3238 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide

C548-3238 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
C548-3238 Screening compound: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C548-3238
1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-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

C548-3238

Molecular Formula

C18H17N5O6S2 (C18 H17 N5 O6 S2)

Compound Name

1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide

IUPAC name

1-(213-benzothiadiazole-4-sulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide

SMILES

COc(ccc([N+]([O-])=O)c1)c1NC(C(CCC1)N1S(c1cccc2nsnc12)(=O)=O)=O

InChI

InChI=1S/C18H17N5O6S2/c1-29-15-8-7-11(23(25)26)10-13(15)19-18(24)14-5-3-9-22(14)31(27,28)16-6-2-4-12-17(16)21-30-20-12/h2,4,6-8,10,14H,3,5,9H2,1H3,(H,19,24)/t14-/m0/s1

InChI Key

DPZHOXBVVRRWCX-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD14769561

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.5

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.438

Distribution Coefficient, logD

2.089

Water Solubility, LogSw

-3.02

Polar Surface Area

117.144

Acid Dissociation Constant (pKa)

7.31

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.80

C548-3238 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 C548-3238 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C548-3238?
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What is the minimum amount of C548-3238 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C548-3238
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C548-3238
  • 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 C548-3238 available by request