CAS 109547-31-1 | isoquinoline-5-sulfonamide | CAS Number 109547-31-1

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109547-31-1 | isoquinoline-5-sulfonamide

CAS No: 109547-31-1 Catalog No: AG01AAIS MDL No:MFCD11650656

Product Description

Catalog Number:

AG01AAIS

Chemical Name:

isoquinoline-5-sulfonamide

CAS Number:

109547-31-1

Molecular Formula:

C9H8N2O2S

Molecular Weight:

208.2370

MDL Number:

MFCD11650656

IUPAC Name:

isoquinoline-5-sulfonamide

InChI:

InChI=1S/C9H8N2O2S/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,(H2,10,12,13)

InChI Key:

BFIWZEKPARJYJE-UHFFFAOYSA-N

SMILES:

NS(=O)(=O)c1cccc2c1ccnc2

Properties

Complexity:

296

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

208.031g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

208.235g/mol

Monoisotopic Mass:

208.031g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

81.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.7

Literature

Title	Journal
Quantum mechanical pairwise decomposition analysis of protein kinase B inhibitors: validating a new tool for guiding drug design.	Journal of chemical information and modeling 20100426
Discovery of 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamides as selective, orally active inhibitors of protein kinase B (Akt).	Journal of medicinal chemistry 20100311
Structure-based design of isoquinoline-5-sulfonamide inhibitors of protein kinase B.	Bioorganic & medicinal chemistry 20060215