6-(4-oxo-1H-phthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C17H16N4O3S — CID 169491426

IUPAC6-(4-oxo-1H-phthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESNS(=O)(=O)N1CCc2cc(C3N=NC(=O)c4ccccc43)ccc2C1
InChIInChI=1S/C17H16N4O3S/c18-25(23,24)21-8-7-11-9-12(5-6-13(11)10-21)16-14-3-1-2-4-15(14)17(22)20-19-16/h1-6,9,16H,7-8,10H2,(H2,18,23,24)
InChIKeyVCMBIZMYOWXTOS-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.94
Rot. Bonds2

About 6-(4-oxo-1H-phthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

6-(4-oxo-1H-phthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 169491426) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 6-(4-oxo-1H-phthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name6-(4-oxo-1H-phthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID169491426
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name6-(4-oxo-1H-phthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESNS(=O)(=O)N1CCc2cc(C3N=NC(=O)c4ccccc43)ccc2C1
InChIInChI=1S/C17H16N4O3S/c18-25(23,24)21-8-7-11-9-12(5-6-13(11)10-21)16-14-3-1-2-4-15(14)17(22)20-19-16/h1-6,9,16H,7-8,10H2,(H2,18,23,24)
InChIKeyVCMBIZMYOWXTOS-UHFFFAOYSA-N
XLogP1.94
TPSA105.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-oxo-1H-phthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 6-(4-oxo-1H-phthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 169491426) is 6-(4-oxo-1H-phthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 6-(4-oxo-1H-phthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 6-(4-oxo-1H-phthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is NS(=O)(=O)N1CCc2cc(C3N=NC(=O)c4ccccc43)ccc2C1.
What is the InChIKey of 6-(4-oxo-1H-phthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is VCMBIZMYOWXTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c18-25(23,24)21-8-7-11-9-12(5-6-13(11)10-21)16-14-3-1-2-4-15(14)17(22)20-19-16/h1-6,9,16H,7-8,10H2,(H2,18,23,24).
What are the key properties of 6-(4-oxo-1H-phthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
6-(4-oxo-1H-phthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 356.41 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-oxo-1H-phthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 169491426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).