6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline

C16H22N4O2S — CID 66727163

IUPAC6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline
SMILESCC1CNCCNCCN1S(=O)(=O)c1ccc2cnccc2c1
InChIInChI=1S/C16H22N4O2S/c1-13-11-19-7-6-17-8-9-20(13)23(21,22)16-3-2-15-12-18-5-4-14(15)10-16/h2-5,10,12-13,17,19H,6-9,11H2,1H3
InChIKeyVLVRABMZGXWZKG-UHFFFAOYSA-N
MW334.44 g/mol
LogP0.81
Rot. Bonds2

About 6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline

6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline (PubChem CID 66727163) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline.

Molecular Properties

Compound Name6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline
PubChem CID66727163
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC Name6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline
SMILESCC1CNCCNCCN1S(=O)(=O)c1ccc2cnccc2c1
InChIInChI=1S/C16H22N4O2S/c1-13-11-19-7-6-17-8-9-20(13)23(21,22)16-3-2-15-12-18-5-4-14(15)10-16/h2-5,10,12-13,17,19H,6-9,11H2,1H3
InChIKeyVLVRABMZGXWZKG-UHFFFAOYSA-N
XLogP0.81
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline?
The IUPAC name of 6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline (CID 66727163) is 6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline.
What is the SMILES notation for 6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline?
The canonical SMILES for 6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline is CC1CNCCNCCN1S(=O)(=O)c1ccc2cnccc2c1.
What is the InChIKey of 6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline?
The InChIKey is VLVRABMZGXWZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-13-11-19-7-6-17-8-9-20(13)23(21,22)16-3-2-15-12-18-5-4-14(15)10-16/h2-5,10,12-13,17,19H,6-9,11H2,1H3.
What are the key properties of 6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline?
6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline has a molecular weight of 334.44 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline is sourced from PubChem (CID 66727163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).