1885-0490 Screening compound: 2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 2-methyl-5-(phenylcarbamoyl)benzene-1-sulfonate

1885-0490 Screening compound: 2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 2-methyl-5-(phenylcarbamoyl)benzene-1-sulfonate
1885-0490 Screening compound: 2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 2-methyl-5-(phenylcarbamoyl)benzene-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1885-0490
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 2-methyl-5-(phenylcarbamoyl)benzene-1-sulfonate

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

1885-0490

Molecular Formula

C27H22N4O4S (C27 H22 N4 O4 S)

Compound Name

2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 2-methyl-5-(phenylcarbamoyl)benzene-1-sulfonate

IUPAC name

2-(2H-123-benzotriazol-2-yl)-4-methylphenyl 2-methyl-5-(phenylcarbamoyl)benzene-1-sulfonate

SMILES

Cc(cc1)cc(-n2nc(cccc3)c3n2)c1OS(c1c(C)ccc(C(Nc2ccccc2)=O)c1)(=O)=O

InChI

InChI=1S/C27H22N4O4S/c1-18-12-15-25(24(16-18)31-29-22-10-6-7-11-23(22)30-31)35-36(33,34)26-17-20(14-13-19(26)2)27(32)28-21-8-4-3-5-9-21/h3-17H,1-2H3,(H,28,32)

InChI Key

YCFROPAYZGVKMZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00843713

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.56

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.780

Distribution Coefficient, logD

5.780

Water Solubility, LogSw

-5.54

Polar Surface Area

82.911

Acid Dissociation Constant (pKa)

10.60

Base Dissociation Constant (pKb)

-0.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.40

1885-0490 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 1885-0490 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1885-0490?
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What is the minimum amount of 1885-0490 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1885-0490
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1885-0490
  • 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 1885-0490 available by request