C202-0178 Screening compound: 9-{[(2-methylphenyl)methyl]sulfanyl}-7,11-bis(3-nitrophenyl)-2,4,8,10-tetraazaspiro[5.5]undec-8-ene-1,3,5-trione

C202-0178 Screening compound: 9-{[(2-methylphenyl)methyl]sulfanyl}-7,11-bis(3-nitrophenyl)-2,4,8,10-tetraazaspiro[5.5]undec-8-ene-1,3,5-trione
C202-0178 Screening compound: 9-{[(2-methylphenyl)methyl]sulfanyl}-7,11-bis(3-nitrophenyl)-2,4,8,10-tetraazaspiro[5.5]undec-8-ene-1,3,5-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound C202-0178
9-{[(2-methylphenyl)methyl]sulfanyl}-7,11-bis(3-nitrophenyl)-2,4,8,10-tetraazaspiro[5.5]undec-8-ene-1,3,5-trione

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

C202-0178

Molecular Formula

C27H22N6O7S (C27 H22 N6 O7 S)

Compound Name

9-{[(2-methylphenyl)methyl]sulfanyl}-7,11-bis(3-nitrophenyl)-2,4,8,10-tetraazaspiro[5.5]undec-8-ene-1,3,5-trione

IUPAC name

9-{[(2-methylphenyl)methyl]sulfanyl}-711-bis(3-nitrophenyl)-24810-tetraazaspiro[5.5]undec-8-ene-135-trione

SMILES

Cc1c(CSC(NC(C2(C(NC(N3)=O)=O)C3=O)c3cc([N+]([O-])=O)ccc3)=NC2c2cc([N+]([O-])=O)ccc2)cccc1

InChI

InChI=1S/C27H22N6O7S/c1-15-6-2-3-7-18(15)14-41-26-28-21(16-8-4-10-19(12-16)32(37)38)27(23(34)30-25(36)31-24(27)35)22(29-26)17-9-5-11-20(13-17)33(39)40/h2-13,21-22H,14H2,1H3,(H,28,29)(H2,30,31,34,35,36)

InChI Key

AAXDXXOKSULCPS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14729906

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

574.57

Hydrogen Bond Acceptors Count

16.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

4.736

Distribution Coefficient, logD

4.426

Water Solubility, LogSw

-4.58

Polar Surface Area

151.300

Acid Dissociation Constant (pKa)

7.38

Base Dissociation Constant (pKb)

7.04

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

18.50

References: we are preparing a list of scientific research reports with C202-0178 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C202-0178
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C202-0178
  • 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 C202-0178 available by request