CAS 127243-85-0|CAS 130964-39-5|N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide dihydrochloride|H-89|N-(2-(p-BROMOCINNAMYL-AMINO)ETHYL)-5-ISO-QUINOLINESULFONAMIDE DIHYD...

General Information

Structure

Molecular Formula

C₂₀H₂₂BrCl₂N₃O₂S

Molecular Mass

519.28258

Exact Mass

516.99931532

Charge

InChI

InChI=1S/C20H20BrN3O2S.2ClH/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20;;/h1-10,12,15,22,24H,11,13-14H2;2*1H

InChIKey

GELOGQJVGPIKAM-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(cc1)/C=C/CNCCNS(=O)(=O)c1cccc2c1ccnc2.Cl.Cl

Isomeric Smiles

Cl.Cl.Brc1ccc(/C=C/CNCCNS(=O)(=O)c2cccc3cnccc23)cc1

Calculated Properties

JChem

Acid pKa

10.041068

H Acceptors

H Donor

LogD (pH = 5.5)

0.7977911

LogD (pH = 7.4)

2.5343072

Log P

3.2284625

Molar Refractivity

112.6843

Polarizability

45.041603

Polar Surface Area

71.09

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide dihydrochloride N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide dihydrochloride

Synonyms

H-89N-(2-(p-BROMOCINNAMYL-AMINO)ETHYL)-5-ISO-QUINOLINESULFONAMIDE DIHYDROCHLORIDEH 89 2HCl

IUPAC name

N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide dihydrochloride N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide dihydrochloride

Names and Identifiers

Registration numbers

CAS Number

127243-85-0130964-39-5

PubChem CID

5702541

PubChem SID

162093313

Registration numbers

Properties

Safety Information

MSDS Link