Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.

Isoquinolines and derivatives

Organic compounds

Organoheterocyclic compounds

Isoquinolines and derivatives

Calculated Property

kind Value Source
logP 0.27 ALOGPS
logS -2.6 ALOGPS
Water Solubility 7.09e-01 g/l ALOGPS
logP 0.68 ChemAxon
IUPAC Name 5-{[(2S)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline ChemAxon
Traditional IUPAC Name 5-[(2S)-2-methylpiperazin-1-ylsulfonyl]isoquinoline ChemAxon
Molecular Weight 291.369 ChemAxon
Monoisotopic Weight 291.104147493 ChemAxon
SMILES [H][C@]1(C)CNCCN1S(=O)(=O)C1=CC=CC2=C1C=CN=C2 ChemAxon
Molecular Formula C14H17N3O2S ChemAxon
InChI InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m0/s1 ChemAxon
Polar Surface Area (PSA) 62.3 ChemAxon
Refractivity 77.48 ChemAxon
Polarizability 30.16 ChemAxon
Rotatable Bond Count 1 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest basic) 7.33 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • cAMP-dependent protein kinase catalytic subunit alpha : in Human
  • cAMP-dependent protein kinase inhibitor alpha : in Human