0364-0029 Screening compound: N-[5-(1,3-dioxolan-2-yl)-2-hydroxycyclohexyl]-N-methyl-4-nitrobenzene-1-sulfonamide

0364-0029 Screening compound: N-[5-(1,3-dioxolan-2-yl)-2-hydroxycyclohexyl]-N-methyl-4-nitrobenzene-1-sulfonamide
0364-0029 Screening compound: N-[5-(1,3-dioxolan-2-yl)-2-hydroxycyclohexyl]-N-methyl-4-nitrobenzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0364-0029
N-[5-(1,3-dioxolan-2-yl)-2-hydroxycyclohexyl]-N-methyl-4-nitrobenzene-1-sulfonamide

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

0364-0029

Molecular Formula

C16H22N2O7S (C16 H22 N2 O7 S)

Compound Name

N-[5-(1,3-dioxolan-2-yl)-2-hydroxycyclohexyl]-N-methyl-4-nitrobenzene-1-sulfonamide

IUPAC name

N-[5-(13-dioxolan-2-yl)-2-hydroxycyclohexyl]-N-methyl-4-nitrobenzene-1-sulfonamide

SMILES

CN(C(CC(CC1)C2OCCO2)C1O)S(c(cc1)ccc1[N+]([O-])=O)(=O)=O

InChI

InChI=1S/C16H22N2O7S/c1-17(26(22,23)13-5-3-12(4-6-13)18(20)21)14-10-11(2-7-15(14)19)16-24-8-9-25-16/h3-6,11,14-16,19H,2,7-10H2,1H3

InChI Key

BSRUBEMAYVLSKA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03446985

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.43

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.371

Distribution Coefficient, logD

1.371

Water Solubility, LogSw

-2.36

Polar Surface Area

98.137

Acid Dissociation Constant (pKa)

17.11

Base Dissociation Constant (pKb)

-5.06

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

62.50

0364-0029 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 0364-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0364-0029?
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What is the minimum amount of 0364-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0364-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0364-0029
  • 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 0364-0029 available by request