1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)ethanamine;dihydrochloride

2.1.2 InChI

InChI=1S/C16H21N3O2S.2ClH/c1-12(17)13-6-9-19(10-7-13)22(20,21)16-4-2-3-14-11-18-8-5-15(14)16;;/h2-5,8,11-13H,6-7,9-10,17H2,1H3;2*1H

2.1.3 InChI Key

ZGHFCJWOBKWTQK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C1CCN(CC1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3)N.Cl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 863638-93-1

2. Ba-1049

3. Sb19765

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₃Cl₂N₃O₂S
Molecular Weight	392.3 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	391.0888035 g/mol
Monoisotopic Mass	391.0888035 g/mol
Topological Polar Surface Area	84.7 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	468
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

BA-1049