1955-0013 Screening compound: 1-[1,5-bis(4-methyl-3-nitrobenzenesulfonyl)-2,3,4,5-tetrahydro-1H-1,3,5-benzotriazepin-3-yl]ethan-1-one

1955-0013 Screening compound: 1-[1,5-bis(4-methyl-3-nitrobenzenesulfonyl)-2,3,4,5-tetrahydro-1H-1,3,5-benzotriazepin-3-yl]ethan-1-one
1955-0013 Screening compound: 1-[1,5-bis(4-methyl-3-nitrobenzenesulfonyl)-2,3,4,5-tetrahydro-1H-1,3,5-benzotriazepin-3-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 1955-0013
1-[1,5-bis(4-methyl-3-nitrobenzenesulfonyl)-2,3,4,5-tetrahydro-1H-1,3,5-benzotriazepin-3-yl]ethan-1-one

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

1955-0013

Molecular Formula

C24H23N5O9S2 (C24 H23 N5 O9 S2)

Compound Name

1-[1,5-bis(4-methyl-3-nitrobenzenesulfonyl)-2,3,4,5-tetrahydro-1H-1,3,5-benzotriazepin-3-yl]ethan-1-one

IUPAC name

1-[15-bis(4-methyl-3-nitrobenzenesulfonyl)-2345-tetrahydro-1H-135-benzotriazepin-3-yl]ethan-1-one

SMILES

CC(N(CN(c1c2cccc1)S(c1cc([N+]([O-])=O)c(C)cc1)(=O)=O)CN2S(c1cc([N+]([O-])=O)c(C)cc1)(=O)=O)=O

InChI

InChI=1S/C24H23N5O9S2/c1-16-8-10-19(12-23(16)28(31)32)39(35,36)26-14-25(18(3)30)15-27(22-7-5-4-6-21(22)26)40(37,38)20-11-9-17(2)24(13-20)29(33)34/h4-13H,14-15H2,1-3H3

InChI Key

XCEZWPDPPHHBMS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02926580

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

589.61

Hydrogen Bond Acceptors Count

18.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

14

Partition Coefficient, logP

4.563

Distribution Coefficient, logD

4.563

Water Solubility, LogSw

-4.50

Polar Surface Area

147.790

Acid Dissociation Constant (pKa)

23.47

Base Dissociation Constant (pKb)

-8.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

References: we are preparing a list of scientific research reports with 1955-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1955-0013?
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What is the minimum amount of 1955-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1955-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1955-0013
  • 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 1955-0013 available by request